diff --git a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat index 7c7e6f3f..74345436 100644 --- a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat index e1574f9e..6659a2b4 100644 --- a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false diff --git a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat index f09ee82b..572ae258 100644 --- a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat index adafd1ce..8c1025f2 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 209351ae..707c860f 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat index f2b539d6..b295e870 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat index ffb8e269..4907641d 100644 --- a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat b/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat index ec4c318e..d57ba213 100644 --- a/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat +++ b/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.04 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat index 3b54087a..265699ad 100644 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat index 07c6ad1e..0733e795 100644 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 89c3a011..f80a84aa 100644 --- a/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 7d957652..36afb2d4 100644 --- a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat index 407d4518..726c1f9a 100644 --- a/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat index 75a881e2..a810b13e 100644 --- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat index fbd3c5f9..dac1dbb3 100644 --- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat index c55322d4..2a536551 100644 --- a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat index 98e2426c..b5aa6537 100644 --- a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 8855e3b4..ea96a4b8 100644 --- a/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index e26e7b36..4d5300b0 100644 --- a/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat index c4914ffa..7ac9dd51 100644 --- a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false diff --git a/static/data/abs/acetaldehyde_TBE_CBS.dat b/static/data/abs/acetaldehyde_TBE_CBS.dat index 093d5148..12268c5b 100644 --- a/static/data/abs/acetaldehyde_TBE_CBS.dat +++ b/static/data/abs/acetaldehyde_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat index b0ac8e5d..770958d8 100644 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat index 695d58b0..df496ad7 100644 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.0 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.0 _ _ false diff --git a/static/data/abs/acetaldehyde_exp.dat b/static/data/abs/acetaldehyde_exp.dat index 01f0f214..1108e96d 100644 --- a/static/data/abs/acetaldehyde_exp.dat +++ b/static/data/abs/acetaldehyde_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat index aeae1cd5..87b9ab6e 100644 --- a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.87 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.87 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false diff --git a/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat index 2559530a..27899847 100644 --- a/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat b/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat index 2cf691ef..743f0454 100644 --- a/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat index 4a100e2a..81a5bd13 100644 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.37 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.56 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.37 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.56 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat index 581df4a1..ada63759 100644 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.48 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.52 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.60 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.17 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.60 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat index 96950526..ab1aef4c 100644 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.43 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.59 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.43 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.59 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat index 73a7e486..71e481fe 100644 --- a/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.49 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.49 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.53 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.61 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.49 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.61 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/acetone_CC3_6-31+G(d).dat b/static/data/abs/acetone_CC3_6-31+G(d).dat index 0c631b03..f3de688b 100644 --- a/static/data/abs/acetone_CC3_6-31+G(d).dat +++ b/static/data/abs/acetone_CC3_6-31+G(d).dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false diff --git a/static/data/abs/acetone_CC3_aug-cc-pVDZ.dat b/static/data/abs/acetone_CC3_aug-cc-pVDZ.dat index f1f3d067..0a4f7c5b 100644 --- a/static/data/abs/acetone_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acetone_CC3_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.37 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.56 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.37 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.56 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/acetone_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetone_CC3_aug-cc-pVTZ.dat index 35a9fb54..cfcd59f9 100644 --- a/static/data/abs/acetone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CC3_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.43 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.59 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.43 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat index 33972946..c032c4a4 100644 --- a/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.61 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.61 _ _ false diff --git a/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat index 5e5dc61e..63a8ed4c 100644 --- a/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.65 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.65 _ _ false diff --git a/static/data/abs/acetone_CCSDTQ_6-31+G(d).dat b/static/data/abs/acetone_CCSDTQ_6-31+G(d).dat index 69ebfd2c..f03dcb66 100644 --- a/static/data/abs/acetone_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/acetone_CCSDTQ_6-31+G(d).dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.68 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.87 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.84 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.91 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.68 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.84 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.91 _ _ false diff --git a/static/data/abs/acetone_CCSDT_6-31+G(d).dat b/static/data/abs/acetone_CCSDT_6-31+G(d).dat index e0ce2f37..e640f910 100644 --- a/static/data/abs/acetone_CCSDT_6-31+G(d).dat +++ b/static/data/abs/acetone_CCSDT_6-31+G(d).dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.64 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.64 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat index 4669b5d4..6f09d84f 100644 --- a/static/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.30 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.36 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.55 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.30 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.55 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat index 5f542ce1..66064b81 100644 --- a/static/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.42 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.43 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.58 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.42 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.43 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.58 _ _ false diff --git a/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat index 9bbe9aef..a028bc65 100644 --- a/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.59 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.57 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.63 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.72 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.63 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.72 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false diff --git a/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat index 195611f2..b5b935db 100644 --- a/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.04 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/static/data/abs/acetone_FCI_6-31+G(d).dat b/static/data/abs/acetone_FCI_6-31+G(d).dat index c4664cd1..e6787c36 100644 --- a/static/data/abs/acetone_FCI_6-31+G(d).dat +++ b/static/data/abs/acetone_FCI_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.18 _ _ false diff --git a/static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat index a9cf5ffe..d4cad896 100644 --- a/static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.65 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.75 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.91 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.65 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.75 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.91 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat index 18e71f93..2285cbdd 100644 --- a/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.62 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.68 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.62 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.68 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.05 _ _ false diff --git a/static/data/abs/acetone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetone_TBE(FC)_aug-cc-pVTZ.dat index 6ec05c6f..f12217d1 100644 --- a/static/data/abs/acetone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_TBE(FC)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 91.1 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 90.5 0.000 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 90.9 _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 90.6 0.004 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 91.2 0.029 false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 97.8 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 98.7 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 91.1 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 90.5 0.000 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 90.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 90.6 0.004 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 91.2 0.029 false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 97.8 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 98.7 _ false diff --git a/static/data/abs/acetone_TBE_CBS.dat b/static/data/abs/acetone_TBE_CBS.dat index 70f70e05..72e91ec2 100644 --- a/static/data/abs/acetone_TBE_CBS.dat +++ b/static/data/abs/acetone_TBE_CBS.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 91.1 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.51 90.5 0.000 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.44 90.9 _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 90.6 0.004 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.63 91.2 0.029 false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 97.8 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.27 98.7 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 91.1 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.51 90.5 0.000 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.44 90.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 90.6 0.004 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.63 91.2 0.029 false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 97.8 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.27 98.7 _ false diff --git a/static/data/abs/acetone_exp.dat b/static/data/abs/acetone_exp.dat index ef9aaa7b..ca0cf002 100644 --- a/static/data/abs/acetone_exp.dat +++ b/static/data/abs/acetone_exp.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.36 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.41 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.41 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false diff --git a/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat index 4d73057f..3cddc6b5 100644 --- a/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false diff --git a/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat index 02e56837..03b19f53 100644 --- a/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.06 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.06 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false diff --git a/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat index b683d43a..2632d975 100644 --- a/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.59 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.29 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.59 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.29 _ _ false diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat index 9deeb082..4ba29d8c 100644 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.13 _ _ false diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat index 9e0eb604..235c8b40 100644 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.41 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.41 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat index f31218f1..61bb8704 100644 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat index f60230e9..a15587a0 100644 --- a/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.41 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.41 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat index 6f27521c..31eb3100 100644 --- a/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat index 613b4f4b..10117627 100644 --- a/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat index 3d1f9f78..81605aa8 100644 --- a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 883beb89..5e4c8943 100644 --- a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/static/data/abs/acetylene_CC3_6-31+G(d).dat b/static/data/abs/acetylene_CC3_6-31+G(d).dat index f54aecfb..2f2b3e19 100644 --- a/static/data/abs/acetylene_CC3_6-31+G(d).dat +++ b/static/data/abs/acetylene_CC3_6-31+G(d).dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.72 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.72 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat index 3faa259b..1d88e140 100644 --- a/static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.13 _ _ false diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat index fbff6b41..ed1ab8fc 100644 --- a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat index 9282f2f1..2317b33e 100644 --- a/static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false diff --git a/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat index be16b85b..113f752a 100644 --- a/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false diff --git a/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat index b21ca51e..ea42f141 100644 --- a/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false diff --git a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat index 022c0227..bf3368c0 100644 --- a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.52 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.52 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false diff --git a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat index 062a1efa..fd6ba5d9 100644 --- a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/acetylene_CCSDT_6-31+G(d).dat b/static/data/abs/acetylene_CCSDT_6-31+G(d).dat index b6e33f5a..f52749e2 100644 --- a/static/data/abs/acetylene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/acetylene_CCSDT_6-31+G(d).dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false diff --git a/static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat index 931ff725..087fca92 100644 --- a/static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.52 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.52 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false diff --git a/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat index 3417f2d7..1dbe9baa 100644 --- a/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat index 6a456ea1..9f72c032 100644 --- a/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.15 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.48 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.15 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.48 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 _ _ false diff --git a/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat index abaed5a2..34af115e 100644 --- a/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.62 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.62 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ false diff --git a/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat index fee63872..7a952f77 100644 --- a/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false diff --git a/static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat index a109be58..abab5f9f 100644 --- a/static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/static/data/abs/acetylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_TBE(FC)_aug-cc-pVTZ.dat index 5a1bddf2..fe0be4b9 100644 --- a/static/data/abs/acetylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 96.5 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 93.3 _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 99.2 _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 98.8 _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 96.5 _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 93.3 _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 99.2 _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 98.8 _ false diff --git a/static/data/abs/acetylene_TBE_CBS.dat b/static/data/abs/acetylene_TBE_CBS.dat index b6fd5b28..6d5d270d 100644 --- a/static/data/abs/acetylene_TBE_CBS.dat +++ b/static/data/abs/acetylene_TBE_CBS.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 96.5 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 93.3 _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 99.2 _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 98.8 _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 96.5 _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 93.3 _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 99.2 _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 98.8 _ false diff --git a/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat index d1a27442..7671b926 100644 --- a/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.20 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.20 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false diff --git a/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat index 6f9e2bb6..95aa30a7 100644 --- a/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.10 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.44 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.44 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/acetylene_exp.dat b/static/data/abs/acetylene_exp.dat index f883fb65..55c748d8 100644 --- a/static/data/abs/acetylene_exp.dat +++ b/static/data/abs/acetylene_exp.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.2 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.2 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.0 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.2 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.2 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.0 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false diff --git a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat index 68e3fb25..590c1023 100644 --- a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat index 0cf70c6b..c7d7a898 100644 --- a/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat b/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat index 4f303adf..981eebcf 100644 --- a/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat index 625cd42a..3eaefa01 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat index e619d710..e647753f 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.77 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat index bb1cd7c8..bb3e8e30 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.07 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.07 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.61 _ _ false diff --git a/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat index 9961e673..18136451 100644 --- a/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.62 _ _ false diff --git a/static/data/abs/acrolein_CC3_6-31+G(d).dat b/static/data/abs/acrolein_CC3_6-31+G(d).dat index aa2e4d83..0ddb52cc 100644 --- a/static/data/abs/acrolein_CC3_6-31+G(d).dat +++ b/static/data/abs/acrolein_CC3_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat index fac62405..c192c2c9 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat index f277a214..4ab37af0 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.07 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.07 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.61 _ _ false diff --git a/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat index 92982751..08aa58ee 100644 --- a/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false diff --git a/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat index 8c19ef35..78ffbeb2 100644 --- a/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_6-31+G(d).dat b/static/data/abs/acrolein_CCSDT_6-31+G(d).dat index 90c7d72b..bf22244f 100644 --- a/static/data/abs/acrolein_CCSDT_6-31+G(d).dat +++ b/static/data/abs/acrolein_CCSDT_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.89 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.74 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat index 19030cfa..bfab99be 100644 --- a/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.70 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.72 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.00 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.00 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.21 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat index 7349eb02..9d160633 100644 --- a/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.73 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat index 85a3c8e6..73dcfdf8 100644 --- a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat index fb5c7a77..97500baa 100644 --- a/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false diff --git a/static/data/abs/acrolein_FCI_6-31+G(d).dat b/static/data/abs/acrolein_FCI_6-31+G(d).dat index d10a116e..65e89928 100644 --- a/static/data/abs/acrolein_FCI_6-31+G(d).dat +++ b/static/data/abs/acrolein_FCI_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.60 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat index db3cd6e5..3fb269c7 100644 --- a/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.76 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 7.16 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.05 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.05 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.83 _ _ false diff --git a/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat index 572d1780..6f498df8 100644 --- a/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false diff --git a/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat index 1dac69bb..a62a0166 100644 --- a/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 87.6 0.000 false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.72 79.4 0.000 true - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.08 89.4 0.109 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 97.0 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 98.6 _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 98.4 _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.54 92.7 _ true + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 87.6 0.000 false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.72 79.4 0.000 true + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.08 89.4 0.109 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 97.0 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 98.6 _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 98.4 _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.54 92.7 _ true diff --git a/static/data/abs/acrolein_TBE_CBS.dat b/static/data/abs/acrolein_TBE_CBS.dat index 458262d4..80602d06 100644 --- a/static/data/abs/acrolein_TBE_CBS.dat +++ b/static/data/abs/acrolein_TBE_CBS.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 87.6 0.000 false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 79.4 0.000 true - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 89.4 0.109 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.50 97.0 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.95 98.6 _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 98.4 _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 92.7 _ true + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 87.6 0.000 false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 79.4 0.000 true + 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 89.4 0.109 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.50 97.0 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.95 98.6 _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 98.4 _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 92.7 _ true diff --git a/static/data/abs/acrolein_exp.dat b/static/data/abs/acrolein_exp.dat index 23a5e3ea..6ee53fc3 100644 --- a/static/data/abs/acrolein_exp.dat +++ b/static/data/abs/acrolein_exp.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.71 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.08 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.08 _ _ false diff --git a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat index da4aaa77..ea99c34e 100644 --- a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false diff --git a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat index 28ad8c6b..c6be90e4 100644 --- a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.63 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 10.00 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.63 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.38 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 10.00 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false diff --git a/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat index dea6afe9..5a5d0102 100644 --- a/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.85 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.65 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.14 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.85 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.65 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.14 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat index dd45a4ba..734d9604 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.40 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.40 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat index 771d1ba0..c7635ab5 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat index 06c1406d..1070b361 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.15 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.95 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat index 1cb04c57..4b7d6185 100644 --- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.61 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.16 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.16 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat index d882ac69..8756839f 100644 --- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.12 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.56 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.12 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.12 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.56 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.12 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat index 5188d466..5cac0d4e 100644 --- a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.60 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.15 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.60 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.15 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat index ec08b012..cdbc2ad8 100644 --- a/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.63 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.91 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.61 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.63 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.91 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.61 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat index eacafe94..7b0e59e7 100644 --- a/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat index f45e55ba..8dd41c41 100644 --- a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.63 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.17 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.62 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.18 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.63 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.17 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.62 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.18 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat index f15a7fb4..30527dda 100644 --- a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.61 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.17 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.17 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat index 8a3959c3..c741dd56 100644 --- a/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.60 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.16 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.60 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.16 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false diff --git a/static/data/abs/ammonia_CC3_6-31+G(d).dat b/static/data/abs/ammonia_CC3_6-31+G(d).dat index d17aa6b0..11bf7ed5 100644 --- a/static/data/abs/ammonia_CC3_6-31+G(d).dat +++ b/static/data/abs/ammonia_CC3_6-31+G(d).dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.95 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.19 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.65 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.95 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.19 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.65 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat index 0cd3552d..17838c20 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.40 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.40 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat index ccf4571a..52cfe3cf 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat index 6cd264ff..1d1897de 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat index b0cba8c4..7a8ca64d 100644 --- a/static/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false diff --git a/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat index 4fa097e1..d0a5a891 100644 --- a/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.58 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.58 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false diff --git a/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat index b1f6ef8a..d7a5f5b2 100644 --- a/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.41 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.41 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false diff --git a/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat b/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat index 187bd444..be057b44 100644 --- a/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.96 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.20 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.64 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.20 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.64 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false diff --git a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat index 752dc0e2..bfa60e31 100644 --- a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.41 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.41 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false diff --git a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat index 491b0075..6c51c98f 100644 --- a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.34 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.34 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_6-31+G(d).dat b/static/data/abs/ammonia_CCSDT_6-31+G(d).dat index 8e4f24c3..27faacf1 100644 --- a/static/data/abs/ammonia_CCSDT_6-31+G(d).dat +++ b/static/data/abs/ammonia_CCSDT_6-31+G(d).dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.95 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.95 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.19 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.64 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.95 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.95 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.19 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.64 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat index 84834b99..2edb6b79 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.39 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.39 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat index 90e89573..88064bbd 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.17 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.10 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.17 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.10 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat index 1c126997..1a5cab2e 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.31 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat index 7b58633a..35209bfa 100644 --- a/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.60 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.60 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false diff --git a/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat index 9a9dceca..27eafc7b 100644 --- a/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.37 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.86 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.04 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.59 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.37 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.86 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat index a15a4517..eac6736e 100644 --- a/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false diff --git a/static/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat index 4f14a936..5c4141b3 100644 --- a/static/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.55 _ _ false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.98 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.55 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.98 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false diff --git a/static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat index 258ad966..75b9aaf8 100644 --- a/static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 93.5 0.086 false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 93.7 0.006 false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 94.0 0.003 false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 93.6 0.008 false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 98.2 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 93.5 0.086 false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 93.7 0.006 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 94.0 0.003 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 93.6 0.008 false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 98.2 _ false diff --git a/static/data/abs/ammonia_TBE_CBS.dat b/static/data/abs/ammonia_TBE_CBS.dat index 9d276c80..09d5099b 100644 --- a/static/data/abs/ammonia_TBE_CBS.dat +++ b/static/data/abs/ammonia_TBE_CBS.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.66 93.5 0.086 false - 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 93.7 0.006 false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.65 94.0 0.003 false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.19 93.6 0.008 false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.37 98.2 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.66 93.5 0.086 false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 93.7 0.006 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.65 94.0 0.003 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.19 93.6 0.008 false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.37 98.2 _ false diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat index 6c7b532d..e2eff287 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.41 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.41 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat index 62026dff..2593ba8a 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.64 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.22 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.14 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.64 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.22 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.14 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat index 4062dc27..a27ccf4c 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.59 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.33 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.96 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.33 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.96 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.31 _ _ false diff --git a/static/data/abs/ammonia_exp.dat b/static/data/abs/ammonia_exp.dat index a76d66ce..7db3b138 100644 --- a/static/data/abs/ammonia_exp.dat +++ b/static/data/abs/ammonia_exp.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 7.90 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.14 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.02 _ _ true + 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 7.90 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.02 _ _ true diff --git a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat index d8f45c43..e54357bc 100644 --- a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false diff --git a/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat index 495640c0..e8944f5e 100644 --- a/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat b/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat index fcc29b14..e067611a 100644 --- a/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false + 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false + 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat index 3cd74c23..413f12b4 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat index 95878a86..111efcad 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.10 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.16 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.10 _ _ false + 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat index 4db99898..95a1ceac 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/benzene_CC3_6-31+G(d).dat b/static/data/abs/benzene_CC3_6-31+G(d).dat index aa61a616..a0996b06 100644 --- a/static/data/abs/benzene_CC3_6-31+G(d).dat +++ b/static/data/abs/benzene_CC3_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false + 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false + 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVDZ.dat b/static/data/abs/benzene_CC3_aug-cc-pVDZ.dat index e96fbe9d..929d6ce6 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat index 31d326a3..04858808 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat index 99ca5fa9..419cbd54 100644 --- a/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 _ _ false + 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false diff --git a/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat index 670134c4..7ba3ac73 100644 --- a/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 _ _ false diff --git a/static/data/abs/benzene_CCSDT_6-31+G(d).dat b/static/data/abs/benzene_CCSDT_6-31+G(d).dat index dae1780a..233fd9fa 100644 --- a/static/data/abs/benzene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/benzene_CCSDT_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.69 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.35 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.76 _ _ false + 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.35 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false diff --git a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat index 63791220..31ab54d3 100644 --- a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.17 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat index 01523857..118bb1fe 100644 --- a/static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.06 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false diff --git a/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat index 95df9ff2..7023c704 100644 --- a/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.58 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.20 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.58 _ _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false diff --git a/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat index aac70e19..3fb81d8f 100644 --- a/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.57 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.14 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.14 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false diff --git a/static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat index ef887af9..1b9bb008 100644 --- a/static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false + 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat index 509b22e8..cadfdb99 100644 --- a/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false diff --git a/static/data/abs/benzene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzene_TBE(FC)_aug-cc-pVTZ.dat index eac0f881..538a4499 100644 --- a/static/data/abs/benzene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 92.9 _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 93.4 0.066 false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 92.8 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 98.6 _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 97.1 _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 92.9 _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 93.4 0.066 false + 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 92.8 _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 98.6 _ false + 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 97.1 _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false diff --git a/static/data/abs/benzene_TBE_CBS.dat b/static/data/abs/benzene_TBE_CBS.dat index af3b7786..6b5319e8 100644 --- a/static/data/abs/benzene_TBE_CBS.dat +++ b/static/data/abs/benzene_TBE_CBS.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 92.9 _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 92.8 _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 93.4 0.066 false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 92.8 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 98.6 _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 97.1 _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 92.9 _ false + 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 92.8 _ false + 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 93.4 0.066 false + 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 92.8 _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 98.6 _ false + 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 97.1 _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false diff --git a/static/data/abs/benzene_exp.dat b/static/data/abs/benzene_exp.dat index b19a9713..113a08d6 100644 --- a/static/data/abs/benzene_exp.dat +++ b/static/data/abs/benzene_exp.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat index 4c19cec1..47f15505 100644 --- a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false diff --git a/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat index 12dfa095..cb141a6b 100644 --- a/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat b/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat index 694781a4..f9a17a7c 100644 --- a/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat index 61227066..b06a6570 100644 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat index 0bcf0e22..7f84388d 100644 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.21 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.35 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.54 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.30 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.35 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.54 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.30 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat index 4a333863..6f2d20f3 100644 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.33 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat index aa4e944d..b6dd6a34 100644 --- a/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false diff --git a/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat index 457c20d5..3c89f811 100644 --- a/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.36 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.55 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.36 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.55 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.31 _ _ false diff --git a/static/data/abs/butadiene_CC3_6-31+G(d).dat b/static/data/abs/butadiene_CC3_6-31+G(d).dat index d6e90fb7..dcddca5e 100644 --- a/static/data/abs/butadiene_CC3_6-31+G(d).dat +++ b/static/data/abs/butadiene_CC3_6-31+G(d).dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat index 6646faac..077696a6 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat index 67e9b456..f7e71eb3 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.28 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.28 _ _ false diff --git a/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat index 7f7521a8..48b0fafe 100644 --- a/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false diff --git a/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat index 0fe320e8..d6407ce0 100644 --- a/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat b/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat index 55d4b0c6..d4ca4826 100644 --- a/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.94 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.94 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_6-31+G(d).dat b/static/data/abs/butadiene_CCSDT_6-31+G(d).dat index 943e9c3c..156003de 100644 --- a/static/data/abs/butadiene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/butadiene_CCSDT_6-31+G(d).dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.55 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.63 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 8.00 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.55 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 8.00 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.47 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat index a4d6fcb9..3e621869 100644 --- a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.27 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.27 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.59 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.74 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.87 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.27 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.21 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat index f22613fe..e6102446 100644 --- a/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.34 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.60 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.34 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat index a8524e06..84cbb4b6 100644 --- a/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.40 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.12 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.29 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.40 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.29 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat index 0a2b160c..bed3cdc5 100644 --- a/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.78 _ _ false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.71 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.78 _ _ false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.71 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false diff --git a/static/data/abs/butadiene_FCI_6-31+G(d).dat b/static/data/abs/butadiene_FCI_6-31+G(d).dat index 5367168f..cb76938b 100644 --- a/static/data/abs/butadiene_FCI_6-31+G(d).dat +++ b/static/data/abs/butadiene_FCI_6-31+G(d).dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.55 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.40 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.55 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.40 _ _ false diff --git a/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat index df9c6a19..da595edd 100644 --- a/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.44 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.70 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.84 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 7.01 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.40 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.30 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.44 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.38 _ _ false diff --git a/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat index d09ea711..2f0a9248 100644 --- a/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.69 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.17 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.42 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.69 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.17 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.42 _ _ false diff --git a/static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat index 15d2b762..a603d7c2 100644 --- a/static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 93.3 0.664 false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 94.1 _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 94.1 0.001 false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 94.1 0.049 false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 93.8 0.055 false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 98.4 _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 98.7 _ false - 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.29 97.9 _ false + 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 93.3 0.664 false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 94.1 _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 94.1 0.001 false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 94.1 0.049 false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 93.8 0.055 false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 98.4 _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 98.7 _ false + 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.29 97.9 _ false diff --git a/static/data/abs/butadiene_TBE_CBS.dat b/static/data/abs/butadiene_TBE_CBS.dat index db5205b7..88a3be01 100644 --- a/static/data/abs/butadiene_TBE_CBS.dat +++ b/static/data/abs/butadiene_TBE_CBS.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 93.3 0.664 false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.35 94.1 _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 94.1 0.001 false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.82 94.1 0.049 false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.54 93.8 0.055 false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.37 98.4 _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.7 _ false - 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 97.9 _ false + 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 93.3 0.664 false + 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.35 94.1 _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false + 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 94.1 0.001 false + 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.82 94.1 0.049 false + 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.54 93.8 0.055 false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.37 98.4 _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.7 _ false + 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 97.9 _ false diff --git a/static/data/abs/butadiene_exp.dat b/static/data/abs/butadiene_exp.dat index 69f38b5b..dda306ab 100644 --- a/static/data/abs/butadiene_exp.dat +++ b/static/data/abs/butadiene_exp.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 5.92 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.21 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.07 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.22 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 5.92 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.22 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 4.91 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat index 65308377..ac149204 100644 --- a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat index e90b2a7a..108f196e 100644 --- a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.73 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.56 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.73 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.56 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat index 608bbeac..f3a1e0bb 100644 --- a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.64 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.64 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.83 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat index f5cba1e3..c663f357 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.57 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.23 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.37 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.89 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.39 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.57 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.37 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.89 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.39 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat index 9285491e..b7eaa1a3 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.63 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.44 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.63 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.44 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat index 07f1ee8c..ffd199af 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat index efc382f5..f764361d 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.46 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat index 404be66c..3f46eb55 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.46 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat index 7e0fee8f..11d7a2fc 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.85 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.57 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.42 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.85 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.57 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat index bdae5a38..aa32977d 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.46 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.91 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.47 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.64 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.46 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.91 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.47 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.64 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat index cfe37cea..3fa8423e 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.74 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.35 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.48 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.35 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.74 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.35 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.48 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.35 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat index 30848cb8..3d866b88 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.46 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat index 993032d7..74b70c43 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.46 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.34 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.34 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat index dc3c14d5..55732363 100644 --- a/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.19 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.28 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.89 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.19 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.28 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.89 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.83 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat index 74b5c8c8..455b3534 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.37 _ _ false - 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.89 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.39 _ _ false + 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.37 _ _ false + 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.89 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.39 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat index df2757e0..30d7d594 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.47 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.63 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.44 _ _ false + 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.47 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.63 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.44 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat index 32bd4a15..134d7c5a 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat index 9d747019..102b829c 100644 --- a/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.52 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.73 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.52 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.73 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat index 388aa53e..bba1ed83 100644 --- a/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.51 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.55 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.51 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.55 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat index 642eab5a..dab1b167 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.75 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false + 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.75 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat index 949b1446..129ebead 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.22 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.56 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.85 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.40 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.35 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.22 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.56 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.85 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.40 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.35 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat index 4ce8fb52..876e6819 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.93 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false + 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.93 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat index 10029d7b..d77404fc 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.93 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.93 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat index b3e85d3f..92cb7257 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.67 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.57 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.86 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.47 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.39 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.36 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.67 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.57 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.86 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.39 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.36 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat index 0a383d86..730e537c 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.18 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.77 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.43 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false + 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.18 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.77 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.43 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat index 7695cf06..8bf5c15c 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.94 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.49 _ _ false + 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.94 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.07 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.49 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat index 32eae33b..9f5a586f 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat index ca319a3c..351237a5 100644 --- a/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.59 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.96 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.59 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.96 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ false diff --git a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat index bbed333d..1ca5f26b 100644 --- a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.78 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.06 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.78 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.06 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ false diff --git a/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat index 4193bf14..3e2319ce 100644 --- a/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false diff --git a/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat index df7caa9e..2ca5380a 100644 --- a/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.55 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.14 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.00 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.55 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.14 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.00 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false diff --git a/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat index 59184fa2..dd5375a3 100644 --- a/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.084 false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 93.3 _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.200 false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 98.4 _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 97.5 _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.084 false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 93.3 _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.200 false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 98.4 _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 97.5 _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false diff --git a/static/data/abs/carbon_monoxide_TBE_CBS.dat b/static/data/abs/carbon_monoxide_TBE_CBS.dat index e566c20f..6ef4f4c9 100644 --- a/static/data/abs/carbon_monoxide_TBE_CBS.dat +++ b/static/data/abs/carbon_monoxide_TBE_CBS.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 93.1 0.084 false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 93.3 _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.200 false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.28 98.4 _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 97.5 _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 93.1 0.084 false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 93.3 _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.200 false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.28 98.4 _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 97.5 _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat index 55306855..185ac31e 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.05 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.16 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.46 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.83 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false + 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.05 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.16 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.46 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.83 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat index 9d02f9f8..a0f00c55 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.50 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.70 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.29 _ _ false - 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.78 _ _ false + 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.50 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.70 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.49 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.29 _ _ false + 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.78 _ _ false diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat index c0d1e26c..35a383d1 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.92 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.27 _ _ false - 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.80 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false + 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.92 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.27 _ _ false + 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.80 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false diff --git a/static/data/abs/carbon_monoxide_exp.dat b/static/data/abs/carbon_monoxide_exp.dat index 9a707c69..2b1c248f 100644 --- a/static/data/abs/carbon_monoxide_exp.dat +++ b/static/data/abs/carbon_monoxide_exp.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.51 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.78 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.40 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.53 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.51 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.36 _ _ false - 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.4 _ _ false + 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.51 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.78 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.40 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.53 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.51 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.36 _ _ false + 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.4 _ _ false diff --git a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index 19376c67..cb652081 100644 --- a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat index 7126ae98..92e08c3b 100644 --- a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.50 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat index a88e5e3b..be1b34fd 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 6.02 _ _ false - 1 1 A_1 1 1 \Delta _ 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.44 _ _ false - 1 1 A_1 1 3 \Delta _ 5.35 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 6.02 _ _ false + 1 1 A_1 1 1 \Delta _ 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.44 _ _ false + 1 1 A_1 1 3 \Delta _ 5.35 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat index b201a83e..2e6c5ae4 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 A_1 1 1 \Delta _ 6.06 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.47 _ _ false - 1 1 A_1 1 3 \Delta _ 5.22 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 A_1 1 1 \Delta _ 6.06 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.47 _ _ false + 1 1 A_1 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat index 641a0e3f..cfa72ebe 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.92 _ _ false - 1 1 A_1 1 1 \Delta _ 6.17 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.43 _ _ false - 1 1 A_1 1 3 \Delta _ 5.28 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 5.92 _ _ false + 1 1 A_1 1 1 \Delta _ 6.17 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.43 _ _ false + 1 1 A_1 1 3 \Delta _ 5.28 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat index 782ce408..12b10eac 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 A_1 1 1 \Delta _ 6.06 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false - 1 1 A_1 1 3 \Delta _ 5.22 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 A_1 1 1 \Delta _ 6.06 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 A_1 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat index a105ea7a..76f20015 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.80 _ _ false - 1 1 A_1 1 1 \Delta _ 6.08 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false - 1 1 A_1 1 3 \Delta _ 5.22 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 5.80 _ _ false + 1 1 A_1 1 1 \Delta _ 6.08 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false + 1 1 A_1 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat index 96471766..7aa0f46b 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 A_1 1 1 \Delta _ 6.06 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false - 1 1 A_1 1 3 \Delta _ 5.22 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 A_1 1 1 \Delta _ 6.06 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 A_1 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat index 971be423..95771d73 100644 --- a/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 A_1 1 1 \Delta _ 6.07 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false - 1 1 A_1 1 3 \Delta _ 5.21 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 A_1 1 1 \Delta _ 6.07 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 A_1 1 3 \Delta _ 5.21 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 5d659696..d036ed54 100644 --- a/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 A_1 1 1 \Delta _ 6.07 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false - 1 1 A_1 1 3 \Delta _ 5.21 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 A_1 1 1 \Delta _ 6.07 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 A_1 1 3 \Delta _ 5.21 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat index f7bf9e6e..d0446b8d 100644 --- a/static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat +++ b/static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 6.02 _ _ false - 1 1 A_1 1 1 \Delta _ 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.44 _ _ false - 1 1 A_1 1 3 \Delta _ 5.35 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 6.02 _ _ false + 1 1 A_1 1 1 \Delta _ 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.44 _ _ false + 1 1 A_1 1 3 \Delta _ 5.35 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat b/static/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat index 5680d8c8..99bab59b 100644 --- a/static/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 A_1 1 1 \Delta _ 6.06 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.47 _ _ false - 1 1 A_1 1 3 \Delta _ 5.22 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 A_1 1 1 \Delta _ 6.06 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.47 _ _ false + 1 1 A_1 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat index 3d57c7be..f2b9941a 100644 --- a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.92 _ _ false - 1 1 A_1 1 1 \Delta _ 6.17 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.43 _ _ false - 1 1 A_1 1 3 \Delta _ 5.28 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 5.92 _ _ false + 1 1 A_1 1 1 \Delta _ 6.17 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.43 _ _ false + 1 1 A_1 1 3 \Delta _ 5.28 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat index 08f2e13a..74091703 100644 --- a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 A_1 1 1 \Delta _ 6.06 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false - 1 1 A_1 1 3 \Delta _ 5.22 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 A_1 1 1 \Delta _ 6.06 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 A_1 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat index cad3c9a5..389f7bb4 100644 --- a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat index dde7c6fb..82f0f2e1 100644 --- a/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.11 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.11 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat index 093ff675..143a23ba 100644 --- a/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat index ca2135bf..e464ad30 100644 --- a/static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 6.02 _ _ false - 1 1 A_1 1 1 \Delta _ 6.29 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 6.02 _ _ false + 1 1 A_1 1 1 \Delta _ 6.29 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat index ad49271e..7a455cdf 100644 --- a/static/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.91 _ _ false - 1 1 A_1 1 1 \Delta _ 6.17 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 5.91 _ _ false + 1 1 A_1 1 1 \Delta _ 6.17 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat index f1d7962b..35be0ad6 100644 --- a/static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 6.04 _ _ false - 1 1 A_1 1 1 \Delta _ 6.31 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false - 1 1 A_1 1 3 \Delta _ 5.34 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 6.04 _ _ false + 1 1 A_1 1 1 \Delta _ 6.31 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false + 1 1 A_1 1 3 \Delta _ 5.34 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat index 8a704912..f483ed85 100644 --- a/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.92 _ _ false - 1 1 A_1 1 1 \Delta _ 6.19 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.43 _ _ false - 1 1 A_1 1 3 \Delta _ 5.27 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 5.92 _ _ false + 1 1 A_1 1 1 \Delta _ 6.19 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.43 _ _ false + 1 1 A_1 1 3 \Delta _ 5.27 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat index c6e06009..317dcf01 100644 --- a/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.81 _ _ false - 1 1 A_1 1 1 \Delta _ 6.09 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.44 _ _ false - 1 1 A_1 1 3 \Delta _ 5.21 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 5.81 _ _ false + 1 1 A_1 1 1 \Delta _ 6.09 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.44 _ _ false + 1 1 A_1 1 3 \Delta _ 5.21 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat index 4a99d03b..ffc00f23 100644 --- a/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.15 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.24 _ _ false diff --git a/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat index 85763eb5..1dfac7c7 100644 --- a/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat b/static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat index 667c8828..676f37f6 100644 --- a/static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat +++ b/static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 6.02 _ _ false - 1 1 A_1 1 1 \Delta _ 6.28 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false - 1 1 A_1 1 3 \Delta _ 5.32 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 6.02 _ _ false + 1 1 A_1 1 1 \Delta _ 6.28 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false + 1 1 A_1 1 3 \Delta _ 5.32 _ _ false diff --git a/static/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat index 634b8415..7b0343bb 100644 --- a/static/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.84 _ _ false - 1 1 A_1 1 1 \Delta _ 6.14 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.41 _ _ false - 1 1 A_1 1 3 \Delta _ 5.20 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 5.84 _ _ false + 1 1 A_1 1 1 \Delta _ 6.14 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.41 _ _ false + 1 1 A_1 1 3 \Delta _ 5.20 _ _ false diff --git a/static/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat index 53feb1ce..220bf856 100644 --- a/static/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.78 _ _ false - 1 1 A_1 1 1 \Delta _ 6.10 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false - 1 1 A_1 1 3 \Delta _ 5.19 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 5.78 _ _ false + 1 1 A_1 1 1 \Delta _ 6.10 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false + 1 1 A_1 1 3 \Delta _ 5.19 _ _ false diff --git a/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 5e28e325..c2870c02 100644 --- a/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat index c4b09a12..fb67550e 100644 --- a/static/data/abs/cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 94.3 _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 94.0 _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.44 98.5 _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.2 _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 94.3 _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 94.0 _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.44 98.5 _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.2 _ false diff --git a/static/data/abs/cyanoacetylene_TBE_CBS.dat b/static/data/abs/cyanoacetylene_TBE_CBS.dat index 4c69ffd1..f42c975a 100644 --- a/static/data/abs/cyanoacetylene_TBE_CBS.dat +++ b/static/data/abs/cyanoacetylene_TBE_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.79 94.3 _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.05 94.0 _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 98.5 _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.2 _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.79 94.3 _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.05 94.0 _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 98.5 _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.2 _ false diff --git a/static/data/abs/cyanoacetylene_exp.dat b/static/data/abs/cyanoacetylene_exp.dat index f384cfaa..0a4cfd91 100644 --- a/static/data/abs/cyanoacetylene_exp.dat +++ b/static/data/abs/cyanoacetylene_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.77 _ _ false - 1 1 A_1 1 1 \Delta _ 5.48 _ _ false + 1 1 A_1 1 1 \Sigma^- _ 4.77 _ _ false + 1 1 A_1 1 1 \Delta _ 5.48 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat index fc78913f..924dddfb 100644 --- a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat index 4ca39e40..09bf6530 100644 --- a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat index fdb93e76..c4ac062e 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 2346bdcf..0f9b1ee4 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 48c1c70b..b425b617 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.02 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 4a307693..6b8fced6 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 31f5441e..d1c926ec 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.02 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 4636762d..57c64ce5 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat index c9732327..65a5fd26 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat index 5a6fb01e..17e21a0f 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat index b564ca32..6dd70b13 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index abb375df..d9d8f36b 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.87 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 277c629a..c45658fb 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat index e2020602..979b0723 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat index b4283a63..be084db8 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.54 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat index 52524eb7..4ebd9fce 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.81 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat index 85bdfc3d..363363e9 100644 --- a/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat index 82567644..3ed9dc8a 100644 --- a/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.98 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.10 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat index b3a9a494..95f79be1 100644 --- a/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.60 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.48 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat index 356fecd5..39a3b2cb 100644 --- a/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index f9fa56b3..26bce64c 100644 --- a/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat index f53cdbd1..f4d8d3aa 100644 --- a/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.8 0.001 false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 91.9 0.000 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.44 97.6 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 98.4 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.8 0.001 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 91.9 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.44 97.6 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 98.4 _ false diff --git a/static/data/abs/cyanoformaldehyde_TBE_CBS.dat b/static/data/abs/cyanoformaldehyde_TBE_CBS.dat index e9770f9e..d89aaa92 100644 --- a/static/data/abs/cyanoformaldehyde_TBE_CBS.dat +++ b/static/data/abs/cyanoformaldehyde_TBE_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 89.8 0.001 false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 91.9 0.000 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 97.6 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 98.4 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 89.8 0.001 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 91.9 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 97.6 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 98.4 _ false diff --git a/static/data/abs/cyanoformaldehyde_exp.dat b/static/data/abs/cyanoformaldehyde_exp.dat index 416224b4..8e29c7e2 100644 --- a/static/data/abs/cyanoformaldehyde_exp.dat +++ b/static/data/abs/cyanoformaldehyde_exp.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.26 _ _ false diff --git a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat index 6d5c1f9b..b632b090 100644 --- a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.95 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.95 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false diff --git a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat index 636514e7..a84a1339 100644 --- a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat index 4cb1b229..4277f404 100644 --- a/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.62 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.88 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.62 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.88 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat index 416467ed..dacf1f2e 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat index fd0c5a8b..8f17a2ae 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.52 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.77 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.52 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.77 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat index 4c2b3ff4..9bd2030d 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat index 1d25d15a..fb686dcf 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.39 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.66 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.90 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.39 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.66 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.90 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat index e530f5dc..52b69e11 100644 --- a/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat index c457e4b5..838c2d2c 100644 --- a/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.65 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.65 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat index 27d771af..d4a52c8f 100644 --- a/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.65 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.65 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CC3_6-31+G(d).dat b/static/data/abs/cyanogen_CC3_6-31+G(d).dat index 7d586fc1..6da68e2d 100644 --- a/static/data/abs/cyanogen_CC3_6-31+G(d).dat +++ b/static/data/abs/cyanogen_CC3_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.62 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.88 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.62 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.88 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/static/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat b/static/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat index 7539952c..8f10212d 100644 --- a/static/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat index 0c24a12b..909a91ac 100644 --- a/static/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.52 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.77 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.52 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.77 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git a/static/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat index 53e31a2d..4d486086 100644 --- a/static/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat index 7afaaccb..1c7aae63 100644 --- a/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false diff --git a/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat index 7054955d..14d616e3 100644 --- a/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false diff --git a/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat index 9e32b1fc..0e4c5f64 100644 --- a/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.68 _ _ false diff --git a/static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat b/static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat index 1167dcc9..1c4d3d6d 100644 --- a/static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.62 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.88 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.94 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.62 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.88 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.94 _ _ false diff --git a/static/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat index 8d86f5e8..6fd6d38f 100644 --- a/static/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.51 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.77 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.51 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.77 _ _ false diff --git a/static/data/abs/cyanogen_CCSDT_6-31+G(d).dat b/static/data/abs/cyanogen_CCSDT_6-31+G(d).dat index 0079834e..59cf44fe 100644 --- a/static/data/abs/cyanogen_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyanogen_CCSDT_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.63 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.89 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.63 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.89 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/static/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat index 1bc40da6..ceca9569 100644 --- a/static/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.52 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.78 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.52 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.78 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git a/static/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat index ba443772..208da178 100644 --- a/static/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.40 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.67 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.40 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.67 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git a/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat index 0e214534..dcbf7429 100644 --- a/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.78 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.84 _ _ false diff --git a/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat index 93261554..62a3ba4c 100644 --- a/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.15 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.15 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false diff --git a/static/data/abs/cyanogen_FCI_6-31+G(d).dat b/static/data/abs/cyanogen_FCI_6-31+G(d).dat index 257f2634..55d91ed1 100644 --- a/static/data/abs/cyanogen_FCI_6-31+G(d).dat +++ b/static/data/abs/cyanogen_FCI_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.58 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.58 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat index 46698021..afee79a9 100644 --- a/static/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.44 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.74 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.87 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 6.44 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.74 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.87 _ _ false diff --git a/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat index 1f17d0bb..d541fb77 100644 --- a/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/static/data/abs/cyanogen_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_TBE(FC)_aug-cc-pVTZ.dat index 58c65786..685f7570 100644 --- a/static/data/abs/cyanogen_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_TBE(FC)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 94.1 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 93.4 _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 98.5 _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 94.1 _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 93.4 _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 98.5 _ false diff --git a/static/data/abs/cyanogen_TBE_CBS.dat b/static/data/abs/cyanogen_TBE_CBS.dat index a29e90cd..bad47539 100644 --- a/static/data/abs/cyanogen_TBE_CBS.dat +++ b/static/data/abs/cyanogen_TBE_CBS.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 94.1 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.64 93.4 _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 98.5 _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 94.1 _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.64 93.4 _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 98.5 _ false diff --git a/static/data/abs/cyanogen_exp.dat b/static/data/abs/cyanogen_exp.dat index 99974990..e2c8104e 100644 --- a/static/data/abs/cyanogen_exp.dat +++ b/static/data/abs/cyanogen_exp.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.63 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.99 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.13 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.63 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.99 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.13 _ _ false diff --git a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat index 948c9f37..850c40b2 100644 --- a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.48 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.91 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.91 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.27 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat index dbe8f1a4..141047a6 100644 --- a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.26 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.30 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.62 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.26 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.22 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat index 09c1e257..11827dc6 100644 --- a/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat index fe93e8f2..c64bb14a 100644 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat index 0e9c15b6..de87516a 100644 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.79 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.42 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.75 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.38 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.79 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.75 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.38 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat index 881f9e2d..9f56ebe1 100644 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.40 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.45 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.36 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.40 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.36 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat b/static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat index 194c4837..b2fcdf0c 100644 --- a/static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat +++ b/static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat index 133eb494..de8698e5 100644 --- a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat index 29c58502..fc7ecd1c 100644 --- a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.40 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.36 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.40 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.36 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat index 7df8a307..8278c1be 100644 --- a/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat index 620ce79c..b21852a1 100644 --- a/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat b/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat index 84e5d014..d6d1ef76 100644 --- a/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.58 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.07 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.52 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.58 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.52 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat index ac13ec14..2451568a 100644 --- a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.60 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat index a46c91d3..4e7351a1 100644 --- a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.78 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.78 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.52 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat index 34dcda58..47a3cd66 100644 --- a/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.83 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.24 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.40 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.24 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.40 _ _ false diff --git a/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat index 0ff7c1ee..66b1ab64 100644 --- a/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.33 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.37 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.37 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false diff --git a/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat index 792979a1..8a343052 100644 --- a/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.92 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.42 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.59 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.60 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.41 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.30 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.40 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.92 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.60 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.41 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.40 _ _ false diff --git a/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat index c5b43dab..9531d750 100644 --- a/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.60 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.11 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.86 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.60 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.47 _ _ false diff --git a/static/data/abs/cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat index 94f05677..e7f2e141 100644 --- a/static/data/abs/cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.56 93.8 0.084 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 94.0 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 94.2 0.037 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 93.8 _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 94.2 0.046 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 78.9 0.001 true - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.31 98.4 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 98.6 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 97.9 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.36 97.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.56 93.8 0.084 false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.78 94.0 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.41 94.2 0.037 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 93.8 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 94.2 0.046 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 78.9 0.001 true + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.31 98.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 98.6 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 97.9 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.36 97.9 _ false diff --git a/static/data/abs/cyclopentadiene_TBE_CBS.dat b/static/data/abs/cyclopentadiene_TBE_CBS.dat index 527a7702..d778b3cc 100644 --- a/static/data/abs/cyclopentadiene_TBE_CBS.dat +++ b/static/data/abs/cyclopentadiene_TBE_CBS.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 93.8 0.084 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.80 94.0 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.42 94.2 0.037 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.47 93.8 _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.55 94.2 0.046 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 78.9 0.001 true - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.31 98.4 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 98.6 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.75 97.9 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.38 97.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 93.8 0.084 false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.80 94.0 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.42 94.2 0.037 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.47 93.8 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.55 94.2 0.046 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 78.9 0.001 true + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.31 98.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 98.6 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.75 97.9 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.38 97.9 _ false diff --git a/static/data/abs/cyclopentadiene_exp.dat b/static/data/abs/cyclopentadiene_exp.dat index 25834fdc..ae60274d 100644 --- a/static/data/abs/cyclopentadiene_exp.dat +++ b/static/data/abs/cyclopentadiene_exp.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.68 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) $>$ _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.68 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) $>$ _ _ false diff --git a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat index f670dbf8..73105536 100644 --- a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 _ _ false diff --git a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat index a928e329..652fa768 100644 --- a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.26 _ _ false diff --git a/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat index 9d5aacbb..2e803585 100644 --- a/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.44 _ _ false diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat index 3a5c53e6..67238dc2 100644 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.72 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.77 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.43 _ _ false diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat index 97086667..b467862e 100644 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.41 _ _ false diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat index 950ba44e..1239a4fc 100644 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat index 2deba587..b00b53bf 100644 --- a/static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/cyclopropene_CC3_6-31+G(d).dat b/static/data/abs/cyclopropene_CC3_6-31+G(d).dat index 88d83b84..146df9c9 100644 --- a/static/data/abs/cyclopropene_CC3_6-31+G(d).dat +++ b/static/data/abs/cyclopropene_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.61 _ _ false diff --git a/static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat index 9146767a..abd000e1 100644 --- a/static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.72 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.77 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.43 _ _ false diff --git a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat index ae62d623..bbc38b7b 100644 --- a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat index b579eb41..d5a2e61b 100644 --- a/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false diff --git a/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat index 6916d7b2..11c177f4 100644 --- a/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.70 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat b/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat index 38f67882..18cca125 100644 --- a/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.85 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.99 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.99 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.60 _ _ false diff --git a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat index 99058404..0e3484d2 100644 --- a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.71 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.78 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.43 _ _ false diff --git a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat index 44c4b376..788a7bf9 100644 --- a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat index bb5411c3..7960c24b 100644 --- a/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat index 17a82b4d..858f0b6e 100644 --- a/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.90 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.49 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.90 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.49 _ _ false diff --git a/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat index addcae82..5d10fc15 100644 --- a/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 _ _ false diff --git a/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat index 88a09f93..04af550d 100644 --- a/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.94 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.57 _ _ false diff --git a/static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat index e69f434b..ef558a8e 100644 --- a/static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 92.8 0.001 false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.79 95.1 0.071 false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 98.0 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 98.9 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 92.8 0.001 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.79 95.1 0.071 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 98.0 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 98.9 _ false diff --git a/static/data/abs/cyclopropene_TBE_CBS.dat b/static/data/abs/cyclopropene_TBE_CBS.dat index 573eb9b4..2b29e980 100644 --- a/static/data/abs/cyclopropene_TBE_CBS.dat +++ b/static/data/abs/cyclopropene_TBE_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 92.8 0.001 false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 95.1 0.071 false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 98.0 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 98.9 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 92.8 0.001 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 95.1 0.071 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 98.0 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 98.9 _ false diff --git a/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat index 4cfe4d3d..0024768a 100644 --- a/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.7 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.82 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.7 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.82 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.43 _ _ false diff --git a/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat index f12c9dd4..566b70d7 100644 --- a/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.6 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.7 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.6 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.7 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.45 _ _ false diff --git a/static/data/abs/cyclopropene_exp.dat b/static/data/abs/cyclopropene_exp.dat index cd0e83fe..4de3529c 100644 --- a/static/data/abs/cyclopropene_exp.dat +++ b/static/data/abs/cyclopropene_exp.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.00 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.16 _ _ false diff --git a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat index 72b953f3..082977f0 100644 --- a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.17 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.77 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.26 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.17 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.77 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat index 46a93636..7481172d 100644 --- a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.22 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.82 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.82 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat index cb55fb37..324e100a 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.26 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.83 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.26 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.06 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat index 6856de8b..91bbcfc7 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.40 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.35 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.40 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat index 6bee5c3d..5b53cac7 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.23 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.86 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.86 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.09 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat index 064ceb37..3ac02d6e 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.39 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.04 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat index e306b66c..1ee3c057 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.93 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat index 8c025026..fdaf219a 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.38 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.91 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.04 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.38 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat index 26c72d99..f9af0b12 100644 --- a/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.39 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.29 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.29 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.02 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3_6-31+G(d).dat b/static/data/abs/cyclopropenethione_CC3_6-31+G(d).dat index fe7d541e..329509e9 100644 --- a/static/data/abs/cyclopropenethione_CC3_6-31+G(d).dat +++ b/static/data/abs/cyclopropenethione_CC3_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.26 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.83 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.26 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.06 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat index 0936a89f..89d9c357 100644 --- a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.23 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.86 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.86 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.09 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat index f316d6ce..5d9dcb4f 100644 --- a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.03 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat index ca6a7d95..115081d2 100644 --- a/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat index 34f8687b..4dfa50d3 100644 --- a/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.38 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.97 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat b/static/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat index 0c8ac19f..2520fc7e 100644 --- a/static/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.27 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.27 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.83 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat b/static/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat index 10cf6198..d2c47775 100644 --- a/static/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.81 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.81 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat index de04de3f..243d0370 100644 --- a/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.21 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.84 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.21 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.84 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.07 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat index cdfeb9f5..d779d15f 100644 --- a/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.41 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.31 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.90 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.41 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.31 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.90 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.32 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat index 23766f23..01763302 100644 --- a/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.41 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.03 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.69 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.41 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat index a9c2ee52..585aeed2 100644 --- a/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false diff --git a/static/data/abs/cyclopropenethione_FCI_6-31+G(d).dat b/static/data/abs/cyclopropenethione_FCI_6-31+G(d).dat index bd0e3de0..f86e63e0 100644 --- a/static/data/abs/cyclopropenethione_FCI_6-31+G(d).dat +++ b/static/data/abs/cyclopropenethione_FCI_6-31+G(d).dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.29 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.29 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false diff --git a/static/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat index 69d3cbb0..643a358e 100644 --- a/static/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.52 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.35 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.99 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.40 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.17 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.99 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.13 _ _ false diff --git a/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat index 9a1d1612..7831b2db 100644 --- a/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.45 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.05 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.87 _ _ false diff --git a/static/data/abs/cyclopropenethione_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_TBE(FC)_aug-cc-pVTZ.dat index fd9835c6..c3d9c52f 100644 --- a/static/data/abs/cyclopropenethione_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_TBE(FC)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.41 89.6 _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.45 84.8 0.000 false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 83.0 0.007 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 91.8 0.048 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 89.0 0.228 false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.92 91.3 0.084 false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.28 97.2 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.32 94.5 _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 96.5 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 98.2 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.41 89.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.45 84.8 0.000 false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 83.0 0.007 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 91.8 0.048 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 89.0 0.228 false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.92 91.3 0.084 false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.28 97.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.32 94.5 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 96.5 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 98.2 _ false diff --git a/static/data/abs/cyclopropenethione_TBE_CBS.dat b/static/data/abs/cyclopropenethione_TBE_CBS.dat index 68a75458..0fc630a7 100644 --- a/static/data/abs/cyclopropenethione_TBE_CBS.dat +++ b/static/data/abs/cyclopropenethione_TBE_CBS.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.41 89.6 _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.48 84.8 0.000 false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 83.0 0.007 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.40 91.8 0.048 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 89.0 0.228 false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.94 91.3 0.084 false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.28 97.2 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.36 94.5 _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 96.5 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 98.2 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.41 89.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.48 84.8 0.000 false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 83.0 0.007 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.40 91.8 0.048 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 89.0 0.228 false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.94 91.3 0.084 false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.28 97.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.36 94.5 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 96.5 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 98.2 _ false diff --git a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat index d3b0c53a..b0976b0a 100644 --- a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.79 _ _ false - 1 1 A_1 2 1 B_2 _ 6.33 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.43 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.10 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.79 _ _ false + 1 1 A_1 2 1 B_2 _ 6.33 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.10 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat index 67e24c2f..9f44c351 100644 --- a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.84 _ _ false - 1 1 A_1 2 1 B_2 _ 6.46 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.47 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.84 _ _ false + 1 1 A_1 2 1 B_2 _ 6.46 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.47 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat index ddcfc89f..0b6a1472 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.70 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.92 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.92 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.89 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat index ab4b2ea0..b6a3a502 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.85 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat index 45039459..1e81854c 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.79 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat index b955ea9a..92668d5b 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.37 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.05 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.37 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.05 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat index 2abf287c..ae0334ee 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.32 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.54 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.96 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.96 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.83 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat index bfeb2b29..a90e95f6 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.96 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.03 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.22 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.96 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.03 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.22 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat index 381d1b78..b4ddcbc0 100644 --- a/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.83 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3_6-31+G(d).dat b/static/data/abs/cyclopropenone_CC3_6-31+G(d).dat index 14fefb63..7edbeb57 100644 --- a/static/data/abs/cyclopropenone_CC3_6-31+G(d).dat +++ b/static/data/abs/cyclopropenone_CC3_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 1 B_2 _ 6.70 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.92 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 1 B_2 _ 6.70 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.92 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.89 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat index 41ee0e6d..1c6f4413 100644 --- a/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false - 1 1 A_1 2 1 B_2 _ 6.56 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 2 1 B_2 _ 6.56 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.79 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat index d5460724..20fca1dd 100644 --- a/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false - 1 1 A_1 2 1 B_2 _ 6.54 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.96 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false + 1 1 A_1 2 1 B_2 _ 6.54 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat index 59df91f7..99b9c9eb 100644 --- a/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false - 1 1 A_1 2 1 B_2 _ 6.59 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.29 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false + 1 1 A_1 2 1 B_2 _ 6.59 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.29 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat index 454e5032..c47b7617 100644 --- a/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 2 1 B_2 _ 6.61 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 B_2 _ 6.61 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.06 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat b/static/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat index 6de57a07..db5efad6 100644 --- a/static/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.41 _ _ false - 1 1 A_1 2 1 B_2 _ 6.68 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.94 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.03 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.41 _ _ false + 1 1 A_1 2 1 B_2 _ 6.68 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.94 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.03 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat b/static/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat index 92178891..9feaa528 100644 --- a/static/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 2 1 B_2 _ 6.67 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.91 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.44 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 B_2 _ 6.67 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.91 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.49 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.88 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat index e653ecf3..36d3bd9d 100644 --- a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.19 _ _ false - 1 1 A_1 2 1 B_2 _ 6.54 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.86 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.29 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.19 _ _ false + 1 1 A_1 2 1 B_2 _ 6.54 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.86 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.29 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.78 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat index fa95cf1c..a4ada1e8 100644 --- a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false - 1 1 A_1 2 1 B_2 _ 6.53 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.95 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 2 1 B_2 _ 6.53 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.95 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.79 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat index acac62d2..f98409c0 100644 --- a/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.44 _ _ false - 1 1 A_1 2 1 B_2 _ 6.82 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.12 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.35 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.44 _ _ false + 1 1 A_1 2 1 B_2 _ 6.82 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.35 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat index 6941d631..b79a6770 100644 --- a/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false - 1 1 A_1 2 1 B_2 _ 6.60 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.48 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.54 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.22 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false + 1 1 A_1 2 1 B_2 _ 6.60 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.54 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.97 _ _ false diff --git a/static/data/abs/cyclopropenone_FCI_6-31+G(d).dat b/static/data/abs/cyclopropenone_FCI_6-31+G(d).dat index ed2b8d05..d0fe6f3b 100644 --- a/static/data/abs/cyclopropenone_FCI_6-31+G(d).dat +++ b/static/data/abs/cyclopropenone_FCI_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.95 _ _ false diff --git a/static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat index 21c73c3e..b0b60e91 100644 --- a/static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.04 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.85 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.51 _ _ false - 1 1 A_1 2 1 B_2 _ 6.82 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 7.07 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.28 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.19 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.60 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.51 _ _ false + 1 1 A_1 2 1 B_2 _ 6.82 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.28 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 7.16 _ _ false diff --git a/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat index ecced431..9a10a6e5 100644 --- a/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.36 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.07 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.19 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.36 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false diff --git a/static/data/abs/cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat index 19b53e83..19cb6f01 100644 --- a/static/data/abs/cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 87.7 0.000 false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.55 91.0 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.34 90.8 0.003 false - 1 1 A_1 2 1 B_2 _ 6.54 86.5 0.047 false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 91.1 0.018 false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 91.2 0.003 false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 90.8 0.320 false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.93 96.0 _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 97.9 _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.35 97.5 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.79 98.1 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 87.7 0.000 false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.55 91.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.34 90.8 0.003 false + 1 1 A_1 2 1 B_2 _ 6.54 86.5 0.047 false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 91.1 0.018 false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 91.2 0.003 false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 90.8 0.320 false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.93 96.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 97.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.35 97.5 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.79 98.1 _ false diff --git a/static/data/abs/cyclopropenone_TBE_CBS.dat b/static/data/abs/cyclopropenone_TBE_CBS.dat index 092c51fd..c953075f 100644 --- a/static/data/abs/cyclopropenone_TBE_CBS.dat +++ b/static/data/abs/cyclopropenone_TBE_CBS.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 87.7 0.000 false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.56 91.0 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.40 90.8 0.003 false - 1 1 A_1 2 1 B_2 _ 6.56 86.5 0.047 false - 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.01 91.1 0.018 false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.08 91.2 0.003 false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.26 90.8 0.320 false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.96 96.0 _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 97.9 _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.37 97.5 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.81 98.1 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 87.7 0.000 false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.56 91.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.40 90.8 0.003 false + 1 1 A_1 2 1 B_2 _ 6.56 86.5 0.047 false + 1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.01 91.1 0.018 false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.08 91.2 0.003 false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.26 90.8 0.320 false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.96 96.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 97.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.37 97.5 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.81 98.1 _ false diff --git a/static/data/abs/cyclopropenone_exp.dat b/static/data/abs/cyclopropenone_exp.dat index 7ba47b63..74713909 100644 --- a/static/data/abs/cyclopropenone_exp.dat +++ b/static/data/abs/cyclopropenone_exp.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.13 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.5 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.22 _ _ false - 1 1 A_1 2 1 B_2 _ 6.1 _ _ false - 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.1 _ _ true + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.5 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.22 _ _ false + 1 1 A_1 2 1 B_2 _ 6.1 _ _ false + 1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.1 _ _ true diff --git a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat index aca8fcfa..987e4db0 100644 --- a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat index 4532fd20..419d17ed 100644 --- a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.76 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat b/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat index e6d9dab0..4968bffa 100644 --- a/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.57 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.83 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.07 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.93 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.57 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.83 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.07 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.93 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat index b7271238..60e5e5ae 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.11 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.11 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat index 8f642ee6..16bb452d 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.44 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.69 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.06 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.86 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.44 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.69 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.06 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.86 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat index a5df16fe..9c5d178a 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.10 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.10 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat index db3f2635..063fa9e0 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.34 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.61 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.08 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.34 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.61 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.08 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat index 8664e206..a0cd2d96 100644 --- a/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.10 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.10 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat index ee53456d..cb506caf 100644 --- a/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.34 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.34 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 94f91dec..3513a7e5 100644 --- a/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.34 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.34 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3_6-31+G(d).dat b/static/data/abs/diacetylene_CC3_6-31+G(d).dat index 736d7bab..74e1781c 100644 --- a/static/data/abs/diacetylene_CC3_6-31+G(d).dat +++ b/static/data/abs/diacetylene_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.57 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.83 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.07 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.93 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.57 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.83 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.07 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.93 _ _ false diff --git a/static/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat b/static/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat index aba95846..bfeefe53 100644 --- a/static/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.11 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.11 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat index c3c11add..09dd8c10 100644 --- a/static/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.44 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.69 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.06 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.86 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.44 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.69 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.06 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.86 _ _ false diff --git a/static/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat index d7559ba3..14397e1a 100644 --- a/static/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.10 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.10 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat index 49a3140e..c8e2f8cf 100644 --- a/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.08 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.08 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat index 3617cdc1..4c410e14 100644 --- a/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false diff --git a/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat index a065cff5..6a71ce5c 100644 --- a/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false diff --git a/static/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat index 61c28703..27966704 100644 --- a/static/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.56 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.92 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.56 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.92 _ _ false diff --git a/static/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat index b433b2ce..b370a3dc 100644 --- a/static/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.43 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.69 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.43 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.69 _ _ false diff --git a/static/data/abs/diacetylene_CCSDT_6-31+G(d).dat b/static/data/abs/diacetylene_CCSDT_6-31+G(d).dat index 1838db11..48bcce90 100644 --- a/static/data/abs/diacetylene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/diacetylene_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.58 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.85 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.08 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.93 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.58 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.85 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.08 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.93 _ _ false diff --git a/static/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat index ac6e9865..23b05b58 100644 --- a/static/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.45 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.70 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.06 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.85 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.45 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.70 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.06 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.85 _ _ false diff --git a/static/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat index ac4e4157..6e626dbb 100644 --- a/static/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.35 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.62 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.79 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.35 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.62 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.79 _ _ false diff --git a/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat index 321b76b4..42afab28 100644 --- a/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.82 _ _ false diff --git a/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat index f49295b0..d8b3551e 100644 --- a/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/static/data/abs/diacetylene_FCI_6-31+G(d).dat b/static/data/abs/diacetylene_FCI_6-31+G(d).dat index 9bb06162..e564c579 100644 --- a/static/data/abs/diacetylene_FCI_6-31+G(d).dat +++ b/static/data/abs/diacetylene_FCI_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.52 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.84 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.04 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.94 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.52 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.84 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.04 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.94 _ _ false diff --git a/static/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat index f6569ccf..508ef4aa 100644 --- a/static/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.47 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.69 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.07 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.85 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.47 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.69 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.07 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.85 _ _ false diff --git a/static/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat index f56bee25..78211bdf 100644 --- a/static/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.61 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.08 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.78 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.61 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.08 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.78 _ _ false diff --git a/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 68afc402..3832320d 100644 --- a/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/diacetylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_TBE(FC)_aug-cc-pVTZ.dat index fe49256e..d6720b05 100644 --- a/static/data/abs/diacetylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 94.4 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 94.1 _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.10 98.5 _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 98.2 _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 94.4 _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 94.1 _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.10 98.5 _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 98.2 _ false diff --git a/static/data/abs/diacetylene_TBE_CBS.dat b/static/data/abs/diacetylene_TBE_CBS.dat index 123c927c..34680ddb 100644 --- a/static/data/abs/diacetylene_TBE_CBS.dat +++ b/static/data/abs/diacetylene_TBE_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 94.4 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 94.1 _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.13 98.5 _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 98.2 _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 94.4 _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 94.1 _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.13 98.5 _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 98.2 _ false diff --git a/static/data/abs/diacetylene_exp.dat b/static/data/abs/diacetylene_exp.dat index fb196215..70ad70ec 100644 --- a/static/data/abs/diacetylene_exp.dat +++ b/static/data/abs/diacetylene_exp.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 4.81 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.06 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 2.7 _ _ false - 1 1 A_1 1 3 \Delta_u _ 3.21 _ _ false + 1 1 A_1 1 1 \Sigma_u^- _ 4.81 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.06 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 2.7 _ _ false + 1 1 A_1 1 3 \Delta_u _ 3.21 _ _ false diff --git a/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat index 25965e29..bd03489f 100644 --- a/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.01 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false diff --git a/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat index 0487fccb..8cdfa6bc 100644 --- a/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.74 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.23 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.08 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.36 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.74 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.08 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.36 _ _ false diff --git a/static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat index 0db2f114..2300b51a 100644 --- a/static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.00 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.04 _ _ false diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat index 8014df53..7159c69d 100644 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.32 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.17 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.32 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.17 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat index d9cad707..ee4cf349 100644 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.07 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.49 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.85 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.82 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.35 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.49 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat index b722a23c..d02e189a 100644 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.07 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.45 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.83 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.31 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.31 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.80 _ _ false diff --git a/static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat index e1f4286f..ac44bf8e 100644 --- a/static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.06 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.51 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.85 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.82 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.37 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.06 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.51 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.37 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.80 _ _ false diff --git a/static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat index 14c88215..7d2ad81a 100644 --- a/static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.06 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.50 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.83 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.83 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.36 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.06 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.50 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.36 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.70 _ _ false diff --git a/static/data/abs/diazomethane_CC3_6-31+G(d).dat b/static/data/abs/diazomethane_CC3_6-31+G(d).dat index a679e257..49071596 100644 --- a/static/data/abs/diazomethane_CC3_6-31+G(d).dat +++ b/static/data/abs/diazomethane_CC3_6-31+G(d).dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.37 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.20 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.86 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.20 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.86 _ _ false diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat index 0db68b63..5e31dec3 100644 --- a/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.32 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.17 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.32 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.17 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat index b281ce4a..7e48d4ce 100644 --- a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.45 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.31 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.31 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false diff --git a/static/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat index 896e1722..39a83ecd 100644 --- a/static/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.48 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false diff --git a/static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat index 1ff2f17b..06234a73 100644 --- a/static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.10 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.47 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.10 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat b/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat index 317b95c7..b9d2a229 100644 --- a/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat +++ b/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.23 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.86 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.86 _ _ false diff --git a/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat index ad761620..c2e784c3 100644 --- a/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.82 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.20 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.20 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false diff --git a/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat index 3074a4b6..c751dc31 100644 --- a/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.48 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.82 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false diff --git a/static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat index 3b5f10f5..9367f9c7 100644 --- a/static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.19 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.57 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.19 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.42 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.42 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.85 _ _ false diff --git a/static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat index 6fac6b9e..8424188f 100644 --- a/static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.65 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.21 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.37 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.21 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.37 _ _ false diff --git a/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat index 6899f817..72c23d4d 100644 --- a/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.34 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.00 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.00 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false diff --git a/static/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat index 8874c484..705c7b65 100644 --- a/static/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.20 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.57 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.43 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.20 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.43 _ _ false diff --git a/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat index 8ec45689..90190cc0 100644 --- a/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 90.1 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.54 93.8 0.002 false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 91.4 0.210 false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.79 97.7 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.35 98.0 _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.82 98.5 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 90.1 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.54 93.8 0.002 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 91.4 0.210 false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.79 97.7 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.35 98.0 _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.82 98.5 _ false diff --git a/static/data/abs/diazomethane_TBE_CBS.dat b/static/data/abs/diazomethane_TBE_CBS.dat index 76f0c84c..051ca9ad 100644 --- a/static/data/abs/diazomethane_TBE_CBS.dat +++ b/static/data/abs/diazomethane_TBE_CBS.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 90.1 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.59 93.8 0.002 false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 91.4 0.210 false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 97.7 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 98.0 _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.72 98.5 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 90.1 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.59 93.8 0.002 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 91.4 0.210 false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 97.7 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 98.0 _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.72 98.5 _ false diff --git a/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat index 1a658cb2..5b08f2cb 100644 --- a/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.09 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.81 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.18 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.09 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.81 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.18 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat index ad0283b9..3d1266f3 100644 --- a/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.14 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.54 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.8 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.35 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.54 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.8 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.82 _ _ false diff --git a/static/data/abs/diazomethane_exp.dat b/static/data/abs/diazomethane_exp.dat index af0c9b7c..e65a1887 100644 --- a/static/data/abs/diazomethane_exp.dat +++ b/static/data/abs/diazomethane_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.14 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.9 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.9 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat index b33559c0..43371d75 100644 --- a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 14.00 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 14.00 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat index 7389796e..4a7b49ba 100644 --- a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.16 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.74 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.98 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.77 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.36 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.14 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.16 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.74 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.98 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.77 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.36 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.14 _ _ false diff --git a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat index 92b9b9ae..b82e60e7 100644 --- a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.32 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.86 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.83 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 12.89 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.96 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.19 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.19 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.32 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.86 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.83 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 12.89 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.96 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat index bf8081ae..d33afa90 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.44 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.43 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.23 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.14 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.67 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.07 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.97 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.78 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.23 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.14 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.67 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.07 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.97 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.78 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat index c918bcb5..9bafaaf0 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.90 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.09 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.90 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.09 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat index 3a7e9e86..5a485e7b 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.29 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.01 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.12 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.01 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.12 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat index f826bb69..dde65ef5 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat index 827dfb5f..00affab9 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat index fab1fdee..b76c6f91 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.77 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.08 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.06 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.77 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.08 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.06 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat index 354dd5c6..a8e816a4 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.91 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.16 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.10 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.91 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.16 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.10 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat index 549f6613..378cd2ca 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.31 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.92 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.98 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.30 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.31 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.92 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.98 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.30 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat index c155c363..d33a10a6 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat index 84bfef8f..8c791b32 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_6-31+G(d).dat b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat index 62eb8d4a..000c8912 100644 --- a/static/data/abs/dinitrogen_CC3_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.46 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.29 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.44 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.85 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.10 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.46 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.29 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.44 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.85 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.10 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat index 12f66db9..adabdf4d 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.44 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.67 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.07 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.97 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.78 _ _ false + 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.67 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.07 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.97 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.78 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat index 543f915b..076dedb8 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.87 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.90 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.90 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat index 72ccaace..663b331a 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat index dc0dceb8..511fb882 100644 --- a/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.36 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.33 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.04 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.52 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.36 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.33 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.04 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.52 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat index 98438506..4dc1147e 100644 --- a/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.35 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.06 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.27 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.16 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.35 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.06 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.27 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.16 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat index e76cbf74..3b74eb5c 100644 --- a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false + 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat index 3ad52f63..45ca03fc 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.43 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.48 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.79 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.08 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.43 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.48 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.79 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.08 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat index a8a454f9..b0e5a27e 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.69 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false + 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.69 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat index d1c48aaf..f2f8d573 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.97 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.09 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.02 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.66 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.97 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.09 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.02 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.66 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat index 76ce38b2..bf72be72 100644 --- a/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.48 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.26 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.82 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.78 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.48 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.26 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.82 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.78 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat index 29d7da39..96405095 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.44 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.20 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.13 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.59 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.06 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.76 _ _ false + 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.44 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.20 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.13 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.59 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.06 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.76 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat index ce2da3f7..9c730ac4 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.28 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.37 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.28 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.37 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat index 66ea40eb..4f0cecfe 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.14 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.45 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.14 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.45 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat index 2f5d6137..8dac9163 100644 --- a/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.41 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.00 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.44 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.15 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.43 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.26 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.67 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.66 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.91 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.00 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.44 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.15 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.43 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.26 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.67 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.66 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.91 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false diff --git a/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat index 4f7644c4..1b69d331 100644 --- a/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.66 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.85 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.67 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.64 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.75 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 14.52 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.20 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.33 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.66 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.85 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.67 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.64 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.75 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 14.52 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.20 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.33 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false diff --git a/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat index 45fc98c9..1dd78605 100644 --- a/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.33 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.99 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.33 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.99 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false diff --git a/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat index 87fd2912..df2389e7 100644 --- a/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.37 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.56 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.13 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.43 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.22 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.73 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.16 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.94 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.37 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.09 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.56 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.13 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.43 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.22 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.73 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.16 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.94 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false diff --git a/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat index eeb2dcd8..bc952197 100644 --- a/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 92.2 _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.03 82.9 0.229 false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 92.8 0.296 false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.000 false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 99.3 _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.01 98.4 _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 99.3 _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.66 98.8 _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 92.2 _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.03 82.9 0.229 false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 92.8 0.296 false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.000 false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 99.3 _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.01 98.4 _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 99.3 _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.66 98.8 _ false diff --git a/static/data/abs/dinitrogen_TBE_CBS.dat b/static/data/abs/dinitrogen_TBE_CBS.dat index 7b3cedf2..dea687e1 100644 --- a/static/data/abs/dinitrogen_TBE_CBS.dat +++ b/static/data/abs/dinitrogen_TBE_CBS.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.91 97.2 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.000 false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.30 92.2 _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.73 82.9 0.229 false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 12.95 92.8 0.296 false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.000 false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.74 99.3 _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 98.4 _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.88 99.3 _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.65 98.8 _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.91 97.2 _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.000 false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.30 92.2 _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.73 82.9 0.229 false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 12.95 92.8 0.296 false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.000 false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.74 99.3 _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 98.4 _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.88 99.3 _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.65 98.8 _ false diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat index 49c4de6a..47e18835 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.12 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false + 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.12 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat index 5090626b..8a48b184 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.31 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.1 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.2 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.7 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.74 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.03 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false + 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.31 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.1 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.2 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.7 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.74 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat index f1e98fba..391da661 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.29 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.03 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.46 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.01 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false + 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.03 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.46 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.01 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false diff --git a/static/data/abs/dinitrogen_exp.dat b/static/data/abs/dinitrogen_exp.dat index ff794cf0..e5857c10 100644 --- a/static/data/abs/dinitrogen_exp.dat +++ b/static/data/abs/dinitrogen_exp.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.78 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 12.96 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.10 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.75 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.67 _ _ false + 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.78 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 12.96 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.10 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.75 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat index ad273b54..827a55e7 100644 --- a/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false diff --git a/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat index e9e5b5e3..ef646969 100644 --- a/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.17 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.84 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.05 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.80 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.17 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.05 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.80 _ _ false diff --git a/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat index ea63504c..bac058b5 100644 --- a/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.19 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.19 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat index 6633dad3..4b4affe8 100644 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat index a640d531..d5023176 100644 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.27 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.27 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat index 8e87183c..5b043897 100644 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.35 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.35 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false diff --git a/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat index 177914dc..07f4cdc9 100644 --- a/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.37 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.26 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.37 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.26 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false diff --git a/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat index a4a703b7..d5ac6da7 100644 --- a/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.01 _ _ false diff --git a/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat index 56a5acf8..bcfe608d 100644 --- a/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false diff --git a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat index d5f1a1a0..b595dc57 100644 --- a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false diff --git a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat index aced6c9c..3fde2bd0 100644 --- a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false diff --git a/static/data/abs/ethylene_CC3_6-31+G(d).dat b/static/data/abs/ethylene_CC3_6-31+G(d).dat index 5daf77f8..ea4137cb 100644 --- a/static/data/abs/ethylene_CC3_6-31+G(d).dat +++ b/static/data/abs/ethylene_CC3_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.49 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.20 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.49 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.20 _ _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat index 2f014157..3f81ab7a 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat index 080c0f85..09c4e9a7 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 _ _ false diff --git a/static/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat index e99875cf..e5d5cdd8 100644 --- a/static/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.89 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.02 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.89 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.02 _ _ false diff --git a/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat index 34b19b0a..38bddc88 100644 --- a/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.36 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.36 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat index 93ddf1bb..24811bfe 100644 --- a/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat index 626388b7..71d73975 100644 --- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.30 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.18 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.30 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat index d798c023..d3fc1780 100644 --- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.38 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.38 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_6-31+G(d).dat b/static/data/abs/ethylene_CCSDT_6-31+G(d).dat index e5c96399..276e57ac 100644 --- a/static/data/abs/ethylene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/ethylene_CCSDT_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.73 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.30 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.73 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.30 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat index a6d49637..1d15b699 100644 --- a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.18 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat index 9dc8f4ec..d9fa12c4 100644 --- a/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.37 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.37 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false diff --git a/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat index 506c5908..79a048f7 100644 --- a/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.42 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.02 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.42 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.02 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false diff --git a/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat index 1a9992dd..1efe193c 100644 --- a/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.95 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.01 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.26 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.97 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.95 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.26 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.97 _ _ false diff --git a/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat index 9338fbd1..e9260434 100644 --- a/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false diff --git a/static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat index dd492d1d..e989576c 100644 --- a/static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.42 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.10 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.31 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.42 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.10 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.31 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.08 _ _ false diff --git a/static/data/abs/ethylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_TBE(FC)_aug-cc-pVTZ.dat index 991bac0f..951f761a 100644 --- a/static/data/abs/ethylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.40 95.1 0.078 false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 95.8 0.346 false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.07 95.3 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 99.1 _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 98.5 _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 98.4 _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.40 95.1 0.078 false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 95.8 0.346 false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.07 95.3 _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 99.1 _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 98.5 _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 98.4 _ false diff --git a/static/data/abs/ethylene_TBE_CBS.dat b/static/data/abs/ethylene_TBE_CBS.dat index ca93f308..74a86746 100644 --- a/static/data/abs/ethylene_TBE_CBS.dat +++ b/static/data/abs/ethylene_TBE_CBS.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.44 95.1 0.078 false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.89 95.8 0.346 false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.09 95.3 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 99.1 _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.28 98.5 _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.00 98.4 _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.44 95.1 0.078 false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.89 95.8 0.346 false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.09 95.3 _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 99.1 _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.28 98.5 _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.00 98.4 _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat index 4e27cc36..c88726de 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.31 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.16 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.31 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.16 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat index 7a700dfa..e4bd088c 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.40 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) $^f$ _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.07 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) $^f$ _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) $^f$ _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.40 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) $^f$ _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) $^f$ _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) $^f$ _ _ false diff --git a/static/data/abs/ethylene_exp.dat b/static/data/abs/ethylene_exp.dat index 268e878c..36093e85 100644 --- a/static/data/abs/ethylene_exp.dat +++ b/static/data/abs/ethylene_exp.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.60 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.80 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 6.98 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.79 _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.60 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.80 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 6.98 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.79 _ _ false diff --git a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index b8e18ed8..2e10de95 100644 --- a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false diff --git a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index bf19fc4d..14bea210 100644 --- a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.62 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.45 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.05 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.44 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 8.23 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.46 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.62 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.44 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 8.23 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.32 _ _ false diff --git a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat index 6af64739..226bb9f1 100644 --- a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.32 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.54 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.44 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.44 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.52 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.54 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.44 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.52 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat index e43ba96e..97156e46 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.91 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.84 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.97 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.91 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.84 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.97 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 5bb4d468..4bd60100 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.10 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.22 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.60 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.46 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.08 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.95 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.12 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.10 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.22 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.60 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.46 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.08 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.95 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.12 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat index a15245cf..75dbc4cf 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.18 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.64 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.48 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.03 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.92 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.64 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.48 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.03 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.92 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index a557e179..2d8f4177 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.22 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.05 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.44 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.08 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.91 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.10 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.22 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.05 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.44 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.08 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.91 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.10 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat index a502da87..8c59dd03 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.10 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.54 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.43 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.95 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.13 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.10 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.54 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.43 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.95 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.13 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 8ff1a39d..1d22ab7f 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.11 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.61 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.46 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.09 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.96 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.12 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.11 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.46 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.09 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.96 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.12 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat index 043ee6e7..57abc210 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.22 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.47 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.94 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.13 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.22 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.47 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.94 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.13 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index bb25d053..ed1d4492 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.06 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.45 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.09 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.96 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.11 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.45 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.09 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.96 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.11 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_6-31+G(d).dat b/static/data/abs/formaldehyde_CC3_6-31+G(d).dat index 679edcb9..4a1c5aad 100644 --- a/static/data/abs/formaldehyde_CC3_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_CC3_6-31+G(d).dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.02 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.30 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.70 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.37 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.66 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.84 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.17 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.54 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.02 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.30 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.70 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.37 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.84 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.17 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.54 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat index 8110bf8e..bda03532 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.91 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.84 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.97 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.91 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.84 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.97 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat index 1a360035..56bc58f9 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.64 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.19 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.03 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.92 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.64 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.19 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.03 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.92 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.41 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 2b58ca68..cb53033d 100644 --- a/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.17 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.63 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.20 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.17 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.63 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.20 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 72bbcc53..0e7d8783 100644 --- a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.98 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.20 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.20 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat index 38cb5e2b..d5f6fe3f 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.28 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.34 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.72 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.35 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.78 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.66 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.86 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.20 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.53 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.34 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.72 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.35 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.78 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.86 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.53 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat index 85c99605..db925fdf 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.09 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.68 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.54 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.86 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.00 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.09 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.68 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.54 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.86 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.00 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index c86c2700..6683aebc 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.18 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.18 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.41 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat index d3ce35b0..5a30f970 100644 --- a/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.01 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.29 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.65 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.82 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.52 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.29 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.34 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.65 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.82 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.52 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat index 1e494e85..3650ce51 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.99 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.04 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.00 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.07 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.63 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.08 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.90 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.82 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.95 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.47 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.04 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.00 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.63 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.90 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.82 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.95 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.47 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat index 86d580c4..b1a75e67 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.16 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.49 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.02 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.90 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.06 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.40 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.16 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.49 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.02 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.90 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.40 _ _ false diff --git a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat index 17957311..65e23dd7 100644 --- a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.12 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.65 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.28 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.67 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.08 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.09 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.43 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.12 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.28 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.67 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.08 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.09 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.43 _ _ false diff --git a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index 849c69f9..da3bb31a 100644 --- a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.04 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.64 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.56 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.38 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.08 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.66 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.68 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.57 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.64 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.56 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.38 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.08 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.66 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.68 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.57 _ _ false diff --git a/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 9ba07932..4c5cfde7 100644 --- a/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false diff --git a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 87b9b438..a501ddf7 100644 --- a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.08 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.98 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.36 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.08 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.98 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.36 _ _ false diff --git a/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 938b5da3..907f8d0e 100644 --- a/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.98 91.5 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 91.7 0.021 false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.13 92.4 0.037 false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.23 91.9 0.052 false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.67 91.7 _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.22 90.8 0.001 false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.43 90.4 0.135 false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 99.0 _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 97.1 _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 97.4 _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.10 97.2 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.42 97.9 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.98 91.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 91.7 0.021 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.13 92.4 0.037 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.23 91.9 0.052 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.67 91.7 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.22 90.8 0.001 false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.43 90.4 0.135 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 99.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 97.1 _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 97.4 _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.10 97.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.42 97.9 _ false diff --git a/static/data/abs/formaldehyde_TBE_CBS.dat b/static/data/abs/formaldehyde_TBE_CBS.dat index 34901746..394a7e40 100644 --- a/static/data/abs/formaldehyde_TBE_CBS.dat +++ b/static/data/abs/formaldehyde_TBE_CBS.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 91.5 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.30 91.7 0.021 false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.14 92.4 0.037 false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.27 91.9 0.052 false - 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 91.7 _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.21 90.8 0.001 false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 90.4 0.135 false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 99.0 _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.14 97.1 _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.96 97.4 _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.15 97.2 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.42 97.9 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 91.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.30 91.7 0.021 false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.14 92.4 0.037 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.27 91.9 0.052 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 91.7 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.21 90.8 0.001 false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 90.4 0.135 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 99.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.14 97.1 _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.96 97.4 _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.15 97.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.42 97.9 _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat index 2de267b7..e81c224d 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.99 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.53 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.87 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.01 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.53 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat index 7b0a78f9..495ce3f6 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.98 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.13 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.67 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.22 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.43 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.06 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.94 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.10 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.13 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.67 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.22 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.43 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.06 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.94 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.10 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false diff --git a/static/data/abs/formaldehyde_exp.dat b/static/data/abs/formaldehyde_exp.dat index 2cab41df..07cb14cd 100644 --- a/static/data/abs/formaldehyde_exp.dat +++ b/static/data/abs/formaldehyde_exp.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.07 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.97 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.14 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.37 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.79 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.96 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.97 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.37 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.79 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.96 _ _ false diff --git a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat index 3d0786dd..1c1458dd 100644 --- a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat index dccc8c52..f5741b7d 100644 --- a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.20 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 8.12 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.20 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 8.12 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false diff --git a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat index 8dff350d..b4445d64 100644 --- a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.31 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.31 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat index 97663a8e..f1576356 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat index 27216502..d312aa95 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.78 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.78 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat index f3e68a24..df854fd4 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat index 1d649c64..399694f5 100644 --- a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.79 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.79 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CC3_6-31+G(d).dat b/static/data/abs/formamide_CC3_6-31+G(d).dat index a0c121fe..9bd41577 100644 --- a/static/data/abs/formamide_CC3_6-31+G(d).dat +++ b/static/data/abs/formamide_CC3_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.83 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat index 97c49548..9135499c 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat index a546921c..cd584fe3 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat index 25e390e1..3b945804 100644 --- a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.65 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.65 _ _ true diff --git a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat index 9eca36f1..69105496 100644 --- a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.46 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.46 _ _ true diff --git a/static/data/abs/formamide_CCSDT_6-31+G(d).dat b/static/data/abs/formamide_CCSDT_6-31+G(d).dat index 1a094108..5b902c6f 100644 --- a/static/data/abs/formamide_CCSDT_6-31+G(d).dat +++ b/static/data/abs/formamide_CCSDT_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat index e04782ca..8871804d 100644 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.64 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.29 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.64 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.29 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat index d561dd6a..3ab1de4d 100644 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.63 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.38 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.38 _ _ true diff --git a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat index 145ab13d..c0abaa32 100644 --- a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.99 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.78 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.99 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.78 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false diff --git a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat index 71c620ec..0a328491 100644 --- a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.82 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.82 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false diff --git a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat index 7976d831..d921c668 100644 --- a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat index a1312e3d..0194646d 100644 --- a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.94 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.94 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat index 6c58c217..b78b9429 100644 --- a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.65 90.8 0.000 false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.77 88.6 0.001 true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 97.7 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.65 90.8 0.000 false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.77 88.6 0.001 true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 97.7 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false diff --git a/static/data/abs/formamide_TBE_CBS.dat b/static/data/abs/formamide_TBE_CBS.dat index 5249bd52..54e9e2f5 100644 --- a/static/data/abs/formamide_TBE_CBS.dat +++ b/static/data/abs/formamide_TBE_CBS.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.000 false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.7 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.000 false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 true + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 true + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 true + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.7 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat index 658977c3..f4126dd4 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.67 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.64 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.67 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.64 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat index 5ed55d28..87bbcdd5 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.7 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.4 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.7 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.7 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.4 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.7 _ _ false diff --git a/static/data/abs/formamide_exp.dat b/static/data/abs/formamide_exp.dat index f67db0d7..a138261f 100644 --- a/static/data/abs/formamide_exp.dat +++ b/static/data/abs/formamide_exp.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.8 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.35 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.37 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.73 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.2 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 6 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.8 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.35 _ _ true + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.37 _ _ true + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.73 _ _ true + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.2 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 6 _ _ true diff --git a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat index eb492f1a..7192369d 100644 --- a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.41 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false diff --git a/static/data/abs/furan_CC2_aug-cc-pVTZ.dat b/static/data/abs/furan_CC2_aug-cc-pVTZ.dat index a186fc9c..89020eb2 100644 --- a/static/data/abs/furan_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CC2_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.01 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.55 _ _ false diff --git a/static/data/abs/furan_CC3(FC)_6-31+G(d).dat b/static/data/abs/furan_CC3(FC)_6-31+G(d).dat index c8fb3ff0..ce360b74 100644 --- a/static/data/abs/furan_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/furan_CC3(FC)_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.76 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.18 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.69 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.76 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.69 _ _ false diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat index 1c041a3b..6a71ad78 100644 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.00 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.00 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat index ad5bf76e..149e46a2 100644 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.10 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.65 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.13 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.05 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.61 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.10 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.13 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.05 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.61 _ _ false diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat index 75ff552f..07b17531 100644 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.63 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.23 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.23 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.59 _ _ false diff --git a/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat index 569535b6..2b1b4061 100644 --- a/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.12 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.14 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.07 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.12 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.14 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.07 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.63 _ _ false diff --git a/static/data/abs/furan_CC3_6-31+G(d).dat b/static/data/abs/furan_CC3_6-31+G(d).dat index bdeed340..5a014b66 100644 --- a/static/data/abs/furan_CC3_6-31+G(d).dat +++ b/static/data/abs/furan_CC3_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.76 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.18 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.69 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.76 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.69 _ _ false diff --git a/static/data/abs/furan_CC3_aug-cc-pVDZ.dat b/static/data/abs/furan_CC3_aug-cc-pVDZ.dat index 10bf29c9..e891a3f9 100644 --- a/static/data/abs/furan_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/furan_CC3_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.00 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.00 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false diff --git a/static/data/abs/furan_CC3_aug-cc-pVTZ.dat b/static/data/abs/furan_CC3_aug-cc-pVTZ.dat index 944c3708..6ece6274 100644 --- a/static/data/abs/furan_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CC3_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.23 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.02 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.23 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false diff --git a/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat index 13380a25..6de02d63 100644 --- a/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.10 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false diff --git a/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat index 59e9f7a5..614720be 100644 --- a/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/furan_CCSDT_6-31+G(d).dat b/static/data/abs/furan_CCSDT_6-31+G(d).dat index 0b23fd0e..14a4f81e 100644 --- a/static/data/abs/furan_CCSDT_6-31+G(d).dat +++ b/static/data/abs/furan_CCSDT_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.28 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.52 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.77 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.54 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.19 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.71 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.28 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.77 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.54 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.19 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.71 _ _ false diff --git a/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat index 4e06500b..4c8432cb 100644 --- a/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.00 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.74 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.00 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false diff --git a/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat index 34bf9aa3..fd64e410 100644 --- a/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.09 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat index f7fc5782..fb2fa238 100644 --- a/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.32 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.66 _ _ false diff --git a/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat index ed9cb8b0..372e59fd 100644 --- a/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.01 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.84 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.13 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.01 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.13 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false diff --git a/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat index a36d8640..66da65c6 100644 --- a/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.28 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.77 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.71 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.01 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.42 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.68 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.28 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.68 _ _ false diff --git a/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat index fc024554..2ebefcff 100644 --- a/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.20 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.73 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.73 _ _ false diff --git a/static/data/abs/furan_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/furan_TBE(FC)_aug-cc-pVTZ.dat index 19cc9a0e..4334f178 100644 --- a/static/data/abs/furan_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_TBE(FC)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 93.8 _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 93.0 0.163 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 92.4 0.000 false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 93.9 0.038 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 93.6 _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.24 93.5 0.008 false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.20 98.4 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 98.1 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.02 97.9 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 97.9 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 93.8 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 93.0 0.163 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 92.4 0.000 false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 93.9 0.038 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 93.6 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.24 93.5 0.008 false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.20 98.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.02 97.9 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 97.9 _ false diff --git a/static/data/abs/furan_TBE_CBS.dat b/static/data/abs/furan_TBE_CBS.dat index c8cc1f4e..b26b5706 100644 --- a/static/data/abs/furan_TBE_CBS.dat +++ b/static/data/abs/furan_TBE_CBS.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 93.8 _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 93.0 0.163 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 92.4 0.000 false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.66 93.9 0.038 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 93.6 _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.14 93.5 0.008 false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.20 98.4 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 98.1 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.05 97.9 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.61 97.9 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 93.8 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 93.0 0.163 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 92.4 0.000 false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.66 93.9 0.038 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 93.6 _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.14 93.5 0.008 false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.20 98.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.05 97.9 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.61 97.9 _ false diff --git a/static/data/abs/furan_exp.dat b/static/data/abs/furan_exp.dat index a9a1269b..0bb1ea3e 100644 --- a/static/data/abs/furan_exp.dat +++ b/static/data/abs/furan_exp.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.04 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.47 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.61 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.04 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.47 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.61 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.75 _ _ false diff --git a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat index c620c2d7..c8ca30e5 100644 --- a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.18 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.39 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.39 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false diff --git a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat index bde91601..d660ab8e 100644 --- a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.16 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat b/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat index 070e282f..e0c06fc0 100644 --- a/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat index ef5d31a3..117ec037 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.75 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.74 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.50 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.19 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.75 _ _ true + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.74 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat index a0829c00..c37b09f6 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.55 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.55 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat index 68db1d18..78727a33 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat index 65ca4f01..a13ca2fa 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.67 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.67 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat index 95d82531..1952bd58 100644 --- a/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat index e1ddf8a9..aef7b2b7 100644 --- a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.87 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.73 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.73 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/glyoxal_CC3_6-31+G(d).dat b/static/data/abs/glyoxal_CC3_6-31+G(d).dat index 5746accd..1050c1eb 100644 --- a/static/data/abs/glyoxal_CC3_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CC3_6-31+G(d).dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.72 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.72 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat index 450c082a..1e9b72fe 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.55 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.55 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat index aedbfd49..b4f0eefe 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.67 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true + 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.67 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat index e600f6d8..9c7ac2cf 100644 --- a/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.92 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.92 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat index d6c06ca7..7b868e82 100644 --- a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 7.26 _ _ true - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.74 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 7.26 _ _ true + 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.74 _ _ false diff --git a/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat b/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat index 7891b5de..f9f43306 100644 --- a/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.67 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.79 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.76 _ _ false + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.67 _ _ true + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.76 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat b/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat index 4b7db946..9873751c 100644 --- a/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.74 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ true + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.74 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat index b1b1980d..3cfbf7eb 100644 --- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.56 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.19 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ true + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.56 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat index 26859b1a..109f2f3c 100644 --- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.69 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ true + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.69 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat index 1961a3e9..4eb7fe5e 100644 --- a/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.01 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 7.12 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.84 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.56 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.84 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.56 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.23 _ _ false diff --git a/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat index 3bd185cf..8c8ec5ad 100644 --- a/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.01 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 7.01 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.59 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 7.01 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.59 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 _ _ false diff --git a/static/data/abs/glyoxal_FCI_6-31+G(d).dat b/static/data/abs/glyoxal_FCI_6-31+G(d).dat index 10040081..bf319ede 100644 --- a/static/data/abs/glyoxal_FCI_6-31+G(d).dat +++ b/static/data/abs/glyoxal_FCI_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.93 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ true - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.54 _ _ false + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ true + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.54 _ _ false diff --git a/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat index 24b52682..c6892ea8 100644 --- a/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.84 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.99 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ true + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.84 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat index 7dafb556..87a36da6 100644 --- a/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.86 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.94 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.44 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.94 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.13 _ _ false diff --git a/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat index c2e61323..8b005640 100644 --- a/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.24 88.3 _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.61 0.5 _ true - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.57 83.9 _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 91.7 0.095 false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 97.6 _ false - 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.89 97.4 _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 98.5 _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 98.8 _ false + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.24 88.3 _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.61 0.5 _ true + 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.57 83.9 _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 91.7 0.095 false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 97.6 _ false + 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.89 97.4 _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 98.5 _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 98.8 _ false diff --git a/static/data/abs/glyoxal_TBE_CBS.dat b/static/data/abs/glyoxal_TBE_CBS.dat index 11bb2208..e9216775 100644 --- a/static/data/abs/glyoxal_TBE_CBS.dat +++ b/static/data/abs/glyoxal_TBE_CBS.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 88.3 _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.60 0.5 _ true - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 83.9 _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.78 91.7 0.095 false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.50 97.6 _ false - 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.91 97.4 _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 98.5 _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 98.8 _ false + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false + 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 88.3 _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.60 0.5 _ true + 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 83.9 _ false + 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.78 91.7 0.095 false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.50 97.6 _ false + 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.91 97.4 _ false + 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 98.5 _ false + 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 98.8 _ false diff --git a/static/data/abs/glyoxal_exp.dat b/static/data/abs/glyoxal_exp.dat index 3388d577..2a0c3a56 100644 --- a/static/data/abs/glyoxal_exp.dat +++ b/static/data/abs/glyoxal_exp.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.8 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.4 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 7.45 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.7 _ _ true - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.5 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.8 _ _ true - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.2 _ _ true + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.8 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.4 _ _ true + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.7 _ _ true + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.5 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.8 _ _ true + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.2 _ _ true diff --git a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat index cc5a7e16..c546cded 100644 --- a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat index bb08c4c5..6c31abcb 100644 --- a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.79 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.79 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat index d84e1872..1f62fa8c 100644 --- a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.96 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.96 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat index e4aa93f7..a101dd0b 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat index e470d407..fb7eed17 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.89 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.89 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat index 64432db0..02425d0e 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat index f5f9238f..2b75cc8c 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat index 01da63da..a3c3fb39 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.83 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.83 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat index be6c6fdd..cc704cad 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat index fe059c93..e29839fd 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat index 7b0e0933..27434660 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat index ea8ae2b7..5a42f97d 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat index f013427b..cc9bdb4d 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat index c2304b94..d70de37f 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat index 19606d23..9b9524b5 100644 --- a/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat +++ b/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat index b571a8e1..4bbd017b 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat index 9445ff94..fe26c796 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.89 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.89 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat index e624ad2a..063fcef4 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat index a6b1df0e..cde45fa0 100644 --- a/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat index 862e8f10..88219856 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.85 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.85 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat index 34fd1ec9..4d11b685 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat index 44e20c1f..95328e14 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat index b3b8b559..16aee13d 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat index 6333d4cb..656ebbd8 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat index a4411452..a543115b 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat index 304753cf..f1cba65b 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.81 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.81 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat index 56c711b0..c4d6ac01 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat index 42b6cb49..a83a2bce 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.83 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.83 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat index 9b625695..744fb3c0 100644 --- a/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.91 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.91 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat index 2f5f18a9..b184f681 100644 --- a/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.98 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.98 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat index e6c7f493..73c68837 100644 --- a/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false diff --git a/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat index e2cd50e9..adeb7a43 100644 --- a/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.91 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.91 _ _ false diff --git a/static/data/abs/hydrogen_chloride_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_TBE(FC)_aug-cc-pVTZ.dat index 4a4a3c66..d2014e7b 100644 --- a/static/data/abs/hydrogen_chloride_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 94.3 0.056 false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 94.3 0.056 false diff --git a/static/data/abs/hydrogen_chloride_TBE_CBS.dat b/static/data/abs/hydrogen_chloride_TBE_CBS.dat index eab41811..058f289f 100644 --- a/static/data/abs/hydrogen_chloride_TBE_CBS.dat +++ b/static/data/abs/hydrogen_chloride_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.86 94.3 0.056 false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.86 94.3 0.056 false diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat index 927f8e38..6b8db3a9 100644 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat index 5ed42a54..28ccd7df 100644 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat index 6301a162..6ad74079 100644 --- a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat index 78936202..4ae4fc0a 100644 --- a/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.37 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.34 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat index d8faa03a..9522c267 100644 --- a/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.05 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.18 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.67 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.81 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.81 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat index 13dce392..85b3b96e 100644 --- a/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.35 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.30 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat index ef1fd7d8..30f296a2 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.91 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat index bcf4890d..bd422067 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.16 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.16 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat index 1ff38949..d57929a3 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.19 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.82 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.19 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.82 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.88 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat index a58d6fef..eecf82a8 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat index 9d3624de..91617e92 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.17 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.81 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.17 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.81 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.88 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat index af4dec06..8cfc1b96 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat index b91af0f3..7586423e 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.12 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.76 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.94 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.12 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.76 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.94 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat index c3898b39..2e588a2b 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.28 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.92 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.28 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.92 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat index beec918d..6f271a14 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.11 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.75 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.94 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.11 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.75 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.94 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat index 5510f466..1c2c01b0 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.14 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.27 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.92 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.27 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.92 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat index ebe73467..1974b2f9 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.14 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.27 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.92 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.27 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.92 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat b/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat index cb66857e..dbd009cf 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat +++ b/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.47 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.05 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.01 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.47 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.66 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat index fe206d86..8cf52bcb 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.91 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat index 93bbbdd0..47776801 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.16 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.16 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat index 69f28cd4..08337edb 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.19 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.82 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.19 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.82 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat index 9146a436..2dc9d4f6 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.25 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.25 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.29 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat index 8f98ee50..18434749 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.23 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.28 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.28 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat index 4d00cff8..bac966f8 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat index 691e971d..2cdc3c32 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.46 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.05 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.00 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.00 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.66 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat index 069ff180..369e4c7c 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat index e3cec13c..83829c54 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.81 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.81 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat b/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat index d206585b..f7bb9ac1 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.46 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.05 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.00 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.00 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.66 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat index 19193bbc..576fbe0d 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat index dece5768..098f5df0 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat index 4ccf16f1..ec4916ee 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.81 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.81 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat index 39c1b182..45e2ce5b 100644 --- a/static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.25 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.29 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.85 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.92 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.25 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.92 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat index cc29f0f1..2e3a565f 100644 --- a/static/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.38 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.33 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.94 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.99 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.94 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.99 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat index 32882809..671ea193 100644 --- a/static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.37 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.34 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.37 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat index fb033878..1e953763 100644 --- a/static/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.23 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.31 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.96 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.98 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.31 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.96 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.98 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_TBE(FC)_aug-cc-pVTZ.dat index 889267c4..ca5152e3 100644 --- a/static/data/abs/hydrogen_sulfide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 94.6 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 94.3 0.063 false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.81 98.7 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 98.4 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 94.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 94.3 0.063 false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.81 98.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 98.4 _ false diff --git a/static/data/abs/hydrogen_sulfide_TBE_CBS.dat b/static/data/abs/hydrogen_sulfide_TBE_CBS.dat index 6bedf11a..12acd04a 100644 --- a/static/data/abs/hydrogen_sulfide_TBE_CBS.dat +++ b/static/data/abs/hydrogen_sulfide_TBE_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.10 94.6 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.29 94.3 0.063 false - 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.74 98.7 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.94 98.4 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.10 94.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.29 94.3 0.063 false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.74 98.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.94 98.4 _ false diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat index 11bf4e9a..ad0de647 100644 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat index 6e4b8f41..68ba203d 100644 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat index 0bc16302..a55b8be7 100644 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.18 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.81 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.89 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.18 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.81 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.89 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_exp.dat b/static/data/abs/hydrogen_sulfide_exp.dat index 2d6b3560..f8bd9062 100644 --- a/static/data/abs/hydrogen_sulfide_exp.dat +++ b/static/data/abs/hydrogen_sulfide_exp.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.33 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.33 _ _ false diff --git a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat index 98e889a8..fd11db90 100644 --- a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat index dc6d5607..f06731aa 100644 --- a/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.94 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat b/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat index 2a2e3c5c..3ee31408 100644 --- a/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 7.04 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat index d13ea907..907935c4 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.57 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.57 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.37 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat index d1f700f9..4d66a86b 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.53 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.86 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.70 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.86 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.70 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat index 52321495..cde7a72f 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.71 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.67 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/imidazole_CC3_6-31+G(d).dat b/static/data/abs/imidazole_CC3_6-31+G(d).dat index dba4cc01..377c803d 100644 --- a/static/data/abs/imidazole_CC3_6-31+G(d).dat +++ b/static/data/abs/imidazole_CC3_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 7.04 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat index 12234980..dc22594a 100644 --- a/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.57 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.57 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.37 _ _ false diff --git a/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat index d30def2b..10cafa0b 100644 --- a/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat index 4d6dda4c..af2c863c 100644 --- a/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false diff --git a/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat index ef6fd631..d06351b2 100644 --- a/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false diff --git a/static/data/abs/imidazole_CCSDT_6-31+G(d).dat b/static/data/abs/imidazole_CCSDT_6-31+G(d).dat index 85eaac6f..d9b167f4 100644 --- a/static/data/abs/imidazole_CCSDT_6-31+G(d).dat +++ b/static/data/abs/imidazole_CCSDT_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.81 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat index fd49d978..488e5452 100644 --- a/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.56 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.56 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat index 2592eb64..a8f20c18 100644 --- a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.68 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat index 3402d6c3..688a391c 100644 --- a/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.81 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.52 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.81 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat index a212f0eb..cd29bf20 100644 --- a/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.93 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.91 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.93 _ _ false + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat index 0cd9b013..1c309631 100644 --- a/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.87 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.87 _ _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat index 7e4194cf..bae1c731 100644 --- a/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 93.0 0.001 false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 93.6 0.028 false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.83 88.9 0.035 true - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 98.3 _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 97.6 _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 97.9 _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 93.0 0.001 false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 93.6 0.028 false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.83 88.9 0.035 true + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 98.3 _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 97.6 _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 97.9 _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false diff --git a/static/data/abs/imidazole_TBE_CBS.dat b/static/data/abs/imidazole_TBE_CBS.dat index 4567d206..6cb78833 100644 --- a/static/data/abs/imidazole_TBE_CBS.dat +++ b/static/data/abs/imidazole_TBE_CBS.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 93.0 0.001 false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 93.6 0.028 false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.82 88.9 0.035 true - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 98.3 _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 97.6 _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 97.9 _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 93.0 0.001 false + 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 93.6 0.028 false + 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.82 88.9 0.035 true + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 98.3 _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 97.6 _ false + 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 97.9 _ false + 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false diff --git a/static/data/abs/imidazole_exp.dat b/static/data/abs/imidazole_exp.dat index bbd0c099..f0cb7843 100644 --- a/static/data/abs/imidazole_exp.dat +++ b/static/data/abs/imidazole_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.2 _ _ true - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.4 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.2 _ _ true + 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.4 _ _ true diff --git a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat index 4590e0d1..e7235c48 100644 --- a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.43 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.97 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat index 1d82a7b9..93a66277 100644 --- a/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.37 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.95 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.95 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat b/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat index 4974ddc7..0a630f2c 100644 --- a/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.77 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false diff --git a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat index 1d97545b..13e28a2a 100644 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat index 7524b61d..38ef548d 100644 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.47 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat index 30fbc3ce..857c4402 100644 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.45 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.45 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat index 187a56d5..8ef6a384 100644 --- a/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.49 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/isobutene_CC3_6-31+G(d).dat b/static/data/abs/isobutene_CC3_6-31+G(d).dat index 202e851f..14bab260 100644 --- a/static/data/abs/isobutene_CC3_6-31+G(d).dat +++ b/static/data/abs/isobutene_CC3_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.77 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false diff --git a/static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat b/static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat index 36e465f9..082df3cc 100644 --- a/static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat index 06d810e3..2b395a95 100644 --- a/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat index 694d0400..cd385a7e 100644 --- a/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false diff --git a/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat index f9483a69..999e0f4a 100644 --- a/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ false diff --git a/static/data/abs/isobutene_CCSDT_6-31+G(d).dat b/static/data/abs/isobutene_CCSDT_6-31+G(d).dat index 79d54fd0..3df1aaa3 100644 --- a/static/data/abs/isobutene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/isobutene_CCSDT_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.77 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.17 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat index 85f0b007..dd0b2403 100644 --- a/static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat index cc841a04..5bba83f5 100644 --- a/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.01 _ _ false diff --git a/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat index 3f488fa9..8ae2ec98 100644 --- a/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.48 _ _ false diff --git a/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat index 8890803f..0e74338f 100644 --- a/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.68 _ _ false diff --git a/static/data/abs/isobutene_FCI_6-31+G(d).dat b/static/data/abs/isobutene_FCI_6-31+G(d).dat index c8309f4a..380aea74 100644 --- a/static/data/abs/isobutene_FCI_6-31+G(d).dat +++ b/static/data/abs/isobutene_FCI_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.78 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.78 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false diff --git a/static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat index 334f0010..a66ffe78 100644 --- a/static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.63 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.20 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.63 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat index 2142f475..fb829b6f 100644 --- a/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.59 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.11 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.22 _ _ false diff --git a/static/data/abs/isobutene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_TBE(FC)_aug-cc-pVTZ.dat index 998f1358..35d0b5c1 100644 --- a/static/data/abs/isobutene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 94.1 0.006 false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 94.2 0.228 false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.53 98.9 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 94.1 0.006 false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 94.2 0.228 false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.53 98.9 _ false diff --git a/static/data/abs/isobutene_TBE_CBS.dat b/static/data/abs/isobutene_TBE_CBS.dat index 084e337f..cbbb96ab 100644 --- a/static/data/abs/isobutene_TBE_CBS.dat +++ b/static/data/abs/isobutene_TBE_CBS.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.48 94.1 0.006 false - 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 94.2 0.228 false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.54 98.9 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.48 94.1 0.006 false + 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 94.2 0.228 false + 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.54 98.9 _ false diff --git a/static/data/abs/isobutene_exp.dat b/static/data/abs/isobutene_exp.dat index 36b880ec..3e41ea82 100644 --- a/static/data/abs/isobutene_exp.dat +++ b/static/data/abs/isobutene_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.15 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.21 _ _ false diff --git a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat index 52eb2662..4986094a 100644 --- a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false - 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false diff --git a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat index df225473..44398118 100644 --- a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.87 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.67 _ _ false - 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.87 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.03 _ _ false diff --git a/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat index bd8ce096..bfe1efe5 100644 --- a/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.17 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat index 679ceef6..b5b80258 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.83 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.05 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.63 _ _ false - 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.83 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.05 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.63 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.01 _ _ false diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat index 82ab4095..63d51909 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.00 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.19 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.81 _ _ false - 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.00 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.19 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.81 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.15 _ _ false diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat index 8f4d1753..c5d7e9c1 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.96 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.16 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.76 _ _ false - 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.96 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.76 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.12 _ _ false diff --git a/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat index 05d10094..efe47980 100644 --- a/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.20 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.82 _ _ false - 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.82 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.16 _ _ false diff --git a/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat index 2f25c591..9604a61d 100644 --- a/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.17 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.82 _ _ false - 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.14 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.82 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.14 _ _ false diff --git a/static/data/abs/ketene_CC3_6-31+G(d).dat b/static/data/abs/ketene_CC3_6-31+G(d).dat index 2b2e2a00..be870d7d 100644 --- a/static/data/abs/ketene_CC3_6-31+G(d).dat +++ b/static/data/abs/ketene_CC3_6-31+G(d).dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.68 _ _ false - 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.27 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.68 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.27 _ _ false diff --git a/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat index d7d2777d..996bb9be 100644 --- a/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.83 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.05 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.63 _ _ false - 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.83 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.05 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.63 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.01 _ _ false diff --git a/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat index 9b94f32f..42b216d4 100644 --- a/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.16 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.76 _ _ false - 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.76 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false diff --git a/static/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat index 7f1a44da..e3131c58 100644 --- a/static/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.19 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.19 _ _ false diff --git a/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat index a658a5eb..0b2a9f8d 100644 --- a/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.20 _ _ false diff --git a/static/data/abs/ketene_CCSDT_6-31+G(d).dat b/static/data/abs/ketene_CCSDT_6-31+G(d).dat index e9937223..ad353423 100644 --- a/static/data/abs/ketene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/ketene_CCSDT_6-31+G(d).dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.70 _ _ false - 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.31 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.70 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.31 _ _ false diff --git a/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat index 1ebdf21f..b4b6168e 100644 --- a/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.86 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.66 _ _ false - 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.05 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.86 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.05 _ _ false diff --git a/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat index 7534eef6..c8325b94 100644 --- a/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.87 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.20 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.80 _ _ false - 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.17 _ _ false diff --git a/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat index a7b75fa5..c0a82508 100644 --- a/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.09 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.89 _ _ false - 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.89 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false diff --git a/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat index 0144ab54..3acb1651 100644 --- a/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.09 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false - 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.24 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.24 _ _ false diff --git a/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat index 4e429b4f..002f9635 100644 --- a/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false - 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false diff --git a/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat index 94d3fc0a..ff6dbbf2 100644 --- a/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.32 _ _ false diff --git a/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat index d418f404..ebb00618 100644 --- a/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.01 93.9 0.035 false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 94.4 _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.77 91.0 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.6 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.79 98.1 _ false - 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 94.4 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.01 93.9 0.035 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 94.4 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.77 91.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.6 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.79 98.1 _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 94.4 _ false diff --git a/static/data/abs/ketene_TBE_CBS.dat b/static/data/abs/ketene_TBE_CBS.dat index 64ca4fbd..09c28837 100644 --- a/static/data/abs/ketene_TBE_CBS.dat +++ b/static/data/abs/ketene_TBE_CBS.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.06 93.9 0.035 false - 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.19 94.4 _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.77 91.0 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.6 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 98.1 _ false - 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.14 94.4 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.06 93.9 0.035 false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.19 94.4 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.77 91.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.6 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 98.1 _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.14 94.4 _ false diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat index f6112bad..fa00cba3 100644 --- a/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.88 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.68 _ _ false - 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.88 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.68 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.07 _ _ false diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat index 1bf3575c..253c7f4f 100644 --- a/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.18 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.77 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.79 _ _ false - 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.79 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.12 _ _ false diff --git a/static/data/abs/ketene_exp.dat b/static/data/abs/ketene_exp.dat index ac98c68b..6ce93039 100644 --- a/static/data/abs/ketene_exp.dat +++ b/static/data/abs/ketene_exp.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.7 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.86 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.8 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.8 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.7 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.86 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.8 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.8 _ _ false diff --git a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat index 6076e1fe..95c475e9 100644 --- a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat index 81ee62ce..48a6cb33 100644 --- a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat index 8b81cfcd..44eb485e 100644 --- a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat index 61d0980c..ea2ab893 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat index 24dd00e9..ea5d861a 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat index 288ac1a3..43663080 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat index 9bc19761..801bef15 100644 --- a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat index 43ef1832..118b9363 100644 --- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat index 6f91d522..846cf137 100644 --- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat index 49c7f61d..68987152 100644 --- a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/methanimine_CC3_6-31+G(d).dat b/static/data/abs/methanimine_CC3_6-31+G(d).dat index 0dd40a9f..4cb41e71 100644 --- a/static/data/abs/methanimine_CC3_6-31+G(d).dat +++ b/static/data/abs/methanimine_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.34 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat index ddf66b7c..087e7bfa 100644 --- a/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat index d66fb6ab..f2d2db49 100644 --- a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat index d6347e41..aa42af52 100644 --- a/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat index 6d24a895..44afecd0 100644 --- a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat b/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat index a025c973..645f5b0a 100644 --- a/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat index 43f59ea5..607cb612 100644 --- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat index 34b1bff1..de1d7191 100644 --- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_6-31+G(d).dat b/static/data/abs/methanimine_CCSDT_6-31+G(d).dat index e55beda5..ac9573ca 100644 --- a/static/data/abs/methanimine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/methanimine_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat index 8c3d32e3..4f431993 100644 --- a/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.24 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat index 5428efb8..7eb3e4b0 100644 --- a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.19 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat index 8213f5c2..b24b3217 100644 --- a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat index 483f55cb..160e7a2b 100644 --- a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat index 5a7f9f66..ec8c364c 100644 --- a/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat index 8916ca7c..1144a672 100644 --- a/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat index 68e01f00..fbed887f 100644 --- a/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 90.7 0.003 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 98.1 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 90.7 0.003 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 98.1 _ false diff --git a/static/data/abs/methanimine_TBE_CBS.dat b/static/data/abs/methanimine_TBE_CBS.dat index f2a155d1..538f0da0 100644 --- a/static/data/abs/methanimine_TBE_CBS.dat +++ b/static/data/abs/methanimine_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 90.7 0.003 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 98.1 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 90.7 0.003 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 98.1 _ false diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat index bda1c3d7..b3606a54 100644 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat index ce425dc1..32803701 100644 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat index e07a3738..bd8582bb 100644 --- a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.38 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.87 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.61 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.38 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.61 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat index be827135..b2f8b58b 100644 --- a/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.35 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.85 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.64 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.85 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat index 30c2f055..f12d5aed 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.65 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.97 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.65 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat index ff563a7c..863288d5 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.47 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.97 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.04 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.47 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.04 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.75 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat index 4c8b607a..1c004943 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.86 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.86 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat index b832080f..ea55e7a0 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.47 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.47 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.75 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat index b0b789f6..b975d5ae 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.44 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.44 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat index 5f97f942..1fc248e4 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.46 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.96 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.98 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.46 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat index d9758463..a9e7e0c0 100644 --- a/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.48 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.99 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.48 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.99 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat index 4c02a274..e77112fe 100644 --- a/static/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.65 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.97 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.65 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat index a97c20f1..0784e25a 100644 --- a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.86 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.86 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat index 074cf2ea..2095292a 100644 --- a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat index 7bf7ecb7..e591dc87 100644 --- a/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat index 641f2ba6..b9365173 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.45 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat index 7df6a925..ab93eb37 100644 --- a/static/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.66 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat index 33aa29eb..6167adc0 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.66 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.18 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.66 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat index 9462854a..650e1830 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.88 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.88 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat index f467b3a0..e6ed4884 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.44 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.96 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.44 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat index 00a67b62..2d15a36b 100644 --- a/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.48 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.48 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat index 872f847b..269b2580 100644 --- a/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.43 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.43 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/static/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat index 69ca6751..6dcbdd27 100644 --- a/static/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.92 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.67 _ _ false diff --git a/static/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat index 923175d3..f73590da 100644 --- a/static/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.49 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.36 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.66 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.49 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat index 61095865..9ca3104b 100644 --- a/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.45 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false diff --git a/static/data/abs/methylenecyclopropene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_TBE(FC)_aug-cc-pVTZ.dat index 25c2f5ea..f8791e8e 100644 --- a/static/data/abs/methylenecyclopropene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.28 85.4 0.011 false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 93.6 0.005 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 93.3 _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 92.8 0.224 true - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.49 97.2 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 98.6 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.28 85.4 0.011 false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.44 93.6 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 93.3 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 92.8 0.224 true + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.49 97.2 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 98.6 _ false diff --git a/static/data/abs/methylenecyclopropene_TBE_CBS.dat b/static/data/abs/methylenecyclopropene_TBE_CBS.dat index 72578457..cbec3668 100644 --- a/static/data/abs/methylenecyclopropene_TBE_CBS.dat +++ b/static/data/abs/methylenecyclopropene_TBE_CBS.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.29 85.4 0.011 false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.47 93.6 0.005 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.98 93.3 _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 92.8 0.224 true - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.50 97.2 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 98.6 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.29 85.4 0.011 false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.47 93.6 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.98 93.3 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 92.8 0.224 true + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.50 97.2 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 98.6 _ false diff --git a/static/data/abs/methylenecyclopropene_exp.dat b/static/data/abs/methylenecyclopropene_exp.dat index 1a604b3a..b135875c 100644 --- a/static/data/abs/methylenecyclopropene_exp.dat +++ b/static/data/abs/methylenecyclopropene_exp.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.12 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.12 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.02 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index f385e6f6..c2657685 100644 --- a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index 078c8472..e235dc55 100644 --- a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 3.00 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 3.00 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat index 1002154d..3c0c3590 100644 --- a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index 695cb911..c995cf9c 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index 5f45535f..e491f27b 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.35 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.35 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index f2fcccf7..d542fd51 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index de13df1e..9c4bd2aa 100644 --- a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.36 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.36 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat b/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat index c9048b14..1c364dd7 100644 --- a/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat +++ b/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.02 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.49 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.02 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.49 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat index 642ecc91..eb7a31d6 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat index 9706f356..c610d39a 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat index 91d422c4..16eb5387 100644 --- a/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.33 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.33 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index 44eea46b..9a9fe9bf 100644 --- a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 6.02 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 6.02 _ _ true + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat index 519fe125..04c063fa 100644 --- a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat +++ b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.00 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.13 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat index 8684f5f0..2cb68089 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.19 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.12 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.19 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.12 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index d236c5bb..907d2039 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.95 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.30 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.30 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat index 71d0f00c..811baa61 100644 --- a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.43 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.11 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.43 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.11 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index b2c464cd..b461ded8 100644 --- a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.03 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.89 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.18 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.03 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.89 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.18 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat index e0d09054..eac41ef4 100644 --- a/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat index 737a901c..e977203f 100644 --- a/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.51 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.99 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.51 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.99 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat index e69fea05..7395be5f 100644 --- a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.000 false - 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 4.72 2.5 0.000 true - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.000 false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 4.72 2.5 0.000 true + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.9 _ false diff --git a/static/data/abs/nitrosomethane_TBE_CBS.dat b/static/data/abs/nitrosomethane_TBE_CBS.dat index 5cfcb18a..4713918a 100644 --- a/static/data/abs/nitrosomethane_TBE_CBS.dat +++ b/static/data/abs/nitrosomethane_TBE_CBS.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.95 93.0 0.000 false - 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 4.69 2.5 0.000 true - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.42 90.8 0.006 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.95 93.0 0.000 false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 4.69 2.5 0.000 true + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.42 90.8 0.006 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.9 _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat index 3d368c22..689ffbf7 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.99 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.29 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.99 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.56 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat index 85779ecc..b0572f23 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.0 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.4 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.16 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.0 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ true + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.4 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.16 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/nitrosomethane_exp.dat b/static/data/abs/nitrosomethane_exp.dat index ebbf65ba..888b4df8 100644 --- a/static/data/abs/nitrosomethane_exp.dat +++ b/static/data/abs/nitrosomethane_exp.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat index c9750858..5ab494af 100644 --- a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.73 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false diff --git a/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat index a334f884..1768f490 100644 --- a/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat b/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat index d2e7e719..26a3fea5 100644 --- a/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat index a9d0c7cf..728ee03a 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat index 24b5a5c5..0ad0ad72 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat index 85a890e3..373fc8d9 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat index b20e190f..5d592b36 100644 --- a/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat index 7a308a7c..5fd1e0d7 100644 --- a/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/propynal_CC3_6-31+G(d).dat b/static/data/abs/propynal_CC3_6-31+G(d).dat index a36894b0..bb9b7754 100644 --- a/static/data/abs/propynal_CC3_6-31+G(d).dat +++ b/static/data/abs/propynal_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat b/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat index 5c20ae7c..148ebb42 100644 --- a/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat index dc2682ec..81a5b5dd 100644 --- a/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat index 19e92b26..3bee8823 100644 --- a/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false diff --git a/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat index 3511d661..3303bd88 100644 --- a/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/static/data/abs/propynal_CCSDT_6-31+G(d).dat b/static/data/abs/propynal_CCSDT_6-31+G(d).dat index f2372163..9bdd417d 100644 --- a/static/data/abs/propynal_CCSDT_6-31+G(d).dat +++ b/static/data/abs/propynal_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.87 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.73 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.47 _ _ false diff --git a/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat index ae3953d5..81de3a63 100644 --- a/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat index 0c0d337d..d673be62 100644 --- a/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat index b1efc713..92d47783 100644 --- a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat index 5edc1de2..a76f331e 100644 --- a/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/static/data/abs/propynal_FCI_6-31+G(d).dat b/static/data/abs/propynal_FCI_6-31+G(d).dat index b7f43a4a..ca5db1a9 100644 --- a/static/data/abs/propynal_FCI_6-31+G(d).dat +++ b/static/data/abs/propynal_FCI_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat index cb9cdb26..7e440de4 100644 --- a/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat index 770fce8f..c7ff6448 100644 --- a/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.40 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false diff --git a/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat index 5e4f0907..4ed54fba 100644 --- a/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 89.0 0.000 false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 92.9 0.000 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.47 97.4 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 98.3 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 89.0 0.000 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 92.9 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.47 97.4 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 98.3 _ false diff --git a/static/data/abs/propynal_TBE_CBS.dat b/static/data/abs/propynal_TBE_CBS.dat index ea45bd58..2531c9b0 100644 --- a/static/data/abs/propynal_TBE_CBS.dat +++ b/static/data/abs/propynal_TBE_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.0 0.000 false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 92.9 0.000 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 97.4 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 98.3 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.0 0.000 false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 92.9 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 97.4 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 98.3 _ false diff --git a/static/data/abs/propynal_exp.dat b/static/data/abs/propynal_exp.dat index 9b5c67ff..077277f7 100644 --- a/static/data/abs/propynal_exp.dat +++ b/static/data/abs/propynal_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.24 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 2.99 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 2.99 _ _ false diff --git a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat index 3a4707b2..0ed7dfd7 100644 --- a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.17 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false diff --git a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat index 5f9223f6..bab1bef5 100644 --- a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 6.74 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.03 _ _ false - 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.87 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.60 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.03 _ _ false + 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.87 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat index a3df3369..23a9125c 100644 --- a/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.74 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat index 83fd0149..7149d3dc 100644 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.54 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat index 627e2e39..ed4a93ff 100644 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.70 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.70 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat index 1d190961..75b0aaaa 100644 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.66 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.20 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.66 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.20 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat index 9b1ed498..226fbd31 100644 --- a/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.13 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.30 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.49 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.07 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.30 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.49 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.28 _ _ false diff --git a/static/data/abs/pyrazine_CC3_6-31+G(d).dat b/static/data/abs/pyrazine_CC3_6-31+G(d).dat index 9d18d729..92d37152 100644 --- a/static/data/abs/pyrazine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CC3_6-31+G(d).dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.74 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat index eb9ab15e..96e9b6b5 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.54 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat index e938e767..955eb57b 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat index 96aa45d0..e38b1e16 100644 --- a/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.85 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.90 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.31 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false - 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.90 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.31 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false + 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat index 2a7cf317..002eb5f4 100644 --- a/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.06 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.74 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.35 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false - 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.02 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.35 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.02 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat b/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat index 680010ae..b200984a 100644 --- a/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.85 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.73 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.11 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.37 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.55 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.23 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.73 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.11 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.37 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.55 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.23 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.37 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat index 0cd90ae6..041d2456 100644 --- a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.77 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.53 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.93 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.14 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.13 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.37 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.03 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.53 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.93 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.14 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.13 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.37 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.03 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.31 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat index d69e7fcb..864739f3 100644 --- a/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.21 _ _ false diff --git a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat index c2110874..f99ef828 100644 --- a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.14 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.26 _ _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.44 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.60 _ _ false - 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.20 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.26 _ _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.60 _ _ false + 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.20 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat index 00af9d13..b5a509b6 100644 --- a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.31 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.13 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.31 _ _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.30 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.19 _ _ false - 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.85 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.31 _ _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.30 _ _ false + 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.19 _ _ false + 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.85 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat index 3c6ae453..79874a69 100644 --- a/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.17 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.70 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.81 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.33 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.42 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.25 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.42 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.70 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.33 _ _ false + 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.42 _ _ false + 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.25 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat index f6d1a773..abf85c1b 100644 --- a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.10 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.33 _ _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.49 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.33 _ _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.49 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false diff --git a/static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat index 6845bf04..a0c536c9 100644 --- a/static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.98 88.6 _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 86.9 0.078 false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.65 91.1 _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 92.8 0.063 false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 93.8 _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.24 90.8 0.037 false - 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.44 91.4 0.128 false - 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 90.5 0.285 true - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 98.5 _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.39 97.6 _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 96.1 _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 97.0 _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.98 88.6 _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 86.9 0.078 false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.65 91.1 _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 92.8 0.063 false + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 93.8 _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.24 90.8 0.037 false + 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.44 91.4 0.128 false + 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 90.5 0.285 true + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 98.5 _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.39 97.6 _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 96.1 _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 97.0 _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false diff --git a/static/data/abs/pyrazine_TBE_CBS.dat b/static/data/abs/pyrazine_TBE_CBS.dat index 6f431620..f6917e2f 100644 --- a/static/data/abs/pyrazine_TBE_CBS.dat +++ b/static/data/abs/pyrazine_TBE_CBS.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 88.6 _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 86.9 0.078 false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.69 91.1 _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 92.8 0.063 false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.24 93.8 _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.28 90.8 0.037 false - 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.47 91.4 0.128 false - 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.97 90.5 0.285 true - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.36 98.5 _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.39 97.6 _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.94 96.1 _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 97.0 _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 88.6 _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 86.9 0.078 false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false + 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.69 91.1 _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 92.8 0.063 false + 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.24 93.8 _ false + 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.28 90.8 0.037 false + 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.47 91.4 0.128 false + 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.97 90.5 0.285 true + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.36 98.5 _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.39 97.6 _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.94 96.1 _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 97.0 _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false diff --git a/static/data/abs/pyrazine_exp.dat b/static/data/abs/pyrazine_exp.dat index 68985a4f..449264d0 100644 --- a/static/data/abs/pyrazine_exp.dat +++ b/static/data/abs/pyrazine_exp.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.8 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.19 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.5 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.04 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.4 _ _ true - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.2 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.8 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.5 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.4 _ _ true + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.2 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.49 _ _ false diff --git a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat index 5a287cf6..3800d2df 100644 --- a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.81 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.69 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.69 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat index 5d70666c..c307d4ae 100644 --- a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.59 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.18 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.61 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.59 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat index 20036a09..73489a9e 100644 --- a/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.27 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.27 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.93 _ _ false diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat index 29fa0080..62464e02 100644 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.79 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat index aa248a8f..5055fd9f 100644 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.82 _ _ false diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat index 173c4715..6e914ea5 100644 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.17 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.19 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.83 _ _ false diff --git a/static/data/abs/pyridazine_CC3_6-31+G(d).dat b/static/data/abs/pyridazine_CC3_6-31+G(d).dat index f75b732b..767ba155 100644 --- a/static/data/abs/pyridazine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyridazine_CC3_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.27 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.27 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.93 _ _ false diff --git a/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat index ef9d540b..1a3ee659 100644 --- a/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.79 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat index 8aaa9998..7a3cbb48 100644 --- a/static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.17 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false diff --git a/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat index f38ac303..d6804e8f 100644 --- a/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.27 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.27 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.81 _ _ false diff --git a/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat index 4b4dc6b4..dd4f02c5 100644 --- a/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.82 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.31 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false diff --git a/static/data/abs/pyridazine_CCSDT_6-31+G(d).dat b/static/data/abs/pyridazine_CCSDT_6-31+G(d).dat index 71fb4f24..a6db9e81 100644 --- a/static/data/abs/pyridazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyridazine_CCSDT_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.27 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.97 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.26 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.27 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.94 _ _ false diff --git a/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat index f8c92ca5..24c711a3 100644 --- a/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.30 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.80 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat index fb2e423c..6ca412dc 100644 --- a/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.01 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.42 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.42 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat index df5f50e0..abbe7925 100644 --- a/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.83 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.18 _ _ false diff --git a/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat index 8a7a04d0..d8b10e67 100644 --- a/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.10 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.13 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.13 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.94 _ _ false diff --git a/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat index e3a1484c..10061889 100644 --- a/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.76 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.76 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.45 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.06 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.76 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.45 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.06 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false diff --git a/static/data/abs/pyridazine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_TBE(FC)_aug-cc-pVTZ.dat index 6974b9dd..ae006682 100644 --- a/static/data/abs/pyridazine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_TBE(FC)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 89.0 0.005 false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 86.9 _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 85.8 0.016 false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.72 86.2 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.17 88.5 0.001 false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 87.0 0.004 false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.75 90.6 0.010 false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 97.1 _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.11 96.2 _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.34 98.5 _ true - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.82 97.3 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 89.0 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 86.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 85.8 0.016 false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.72 86.2 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.17 88.5 0.001 false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 87.0 0.004 false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.75 90.6 0.010 false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.19 97.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.11 96.2 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.34 98.5 _ true + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.82 97.3 _ false diff --git a/static/data/abs/pyridazine_TBE_CBS.dat b/static/data/abs/pyridazine_TBE_CBS.dat index ce61d816..e683c0ee 100644 --- a/static/data/abs/pyridazine_TBE_CBS.dat +++ b/static/data/abs/pyridazine_TBE_CBS.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 89.0 0.005 false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.38 86.9 _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 85.8 0.016 false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.72 86.2 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.21 88.5 0.001 false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 87.0 0.004 false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 90.6 0.010 false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.20 97.1 _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 96.2 _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 98.5 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 97.3 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 89.0 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.38 86.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 85.8 0.016 false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.72 86.2 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.21 88.5 0.001 false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 87.0 0.004 false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 90.6 0.010 false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.20 97.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 96.2 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 98.5 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 97.3 _ false diff --git a/static/data/abs/pyridazine_exp.dat b/static/data/abs/pyridazine_exp.dat index 3b0a35ea..466379fd 100644 --- a/static/data/abs/pyridazine_exp.dat +++ b/static/data/abs/pyridazine_exp.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.0 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.0 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.4 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.0 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.0 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.4 _ _ false diff --git a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat index 16513832..5f84e530 100644 --- a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat index 01b4e3a9..3988b9de 100644 --- a/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.79 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.37 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.45 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.24 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.79 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.37 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false diff --git a/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat index dfe62e7f..7779b86f 100644 --- a/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.92 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.98 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.50 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.54 _ _ false - 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.56 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.98 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.50 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.54 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat index 85d846fd..f9af2846 100644 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false - 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat index bbb428ea..b77c8c5e 100644 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.96 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.80 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.80 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat index dff802da..9db87dba 100644 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.96 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.38 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false - 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.76 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.38 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/static/data/abs/pyridine_CC3_6-31+G(d).dat b/static/data/abs/pyridine_CC3_6-31+G(d).dat index 786560c5..460feb0e 100644 --- a/static/data/abs/pyridine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyridine_CC3_6-31+G(d).dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.92 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.98 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.50 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.54 _ _ false - 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.56 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.98 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.50 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.54 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/pyridine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyridine_CC3_aug-cc-pVDZ.dat index 97155020..0c5a0b60 100644 --- a/static/data/abs/pyridine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridine_CC3_aug-cc-pVDZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false - 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/pyridine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CC3_aug-cc-pVTZ.dat index 632e4e80..7ac88e5e 100644 --- a/static/data/abs/pyridine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CC3_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.96 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.38 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.35 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.38 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat index f96a63c9..4a5ce3de 100644 --- a/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.44 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.44 _ _ false diff --git a/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat index 4f3e098b..e57992e4 100644 --- a/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.47 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.47 _ _ false diff --git a/static/data/abs/pyridine_CCSDT_6-31+G(d).dat b/static/data/abs/pyridine_CCSDT_6-31+G(d).dat index 47c67dac..b7747fe5 100644 --- a/static/data/abs/pyridine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyridine_CCSDT_6-31+G(d).dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.92 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.99 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.52 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.55 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.99 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.52 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.55 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.45 _ _ false diff --git a/static/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat index 0068b0ac..5959fcb9 100644 --- a/static/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.00 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.75 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false - 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.75 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.29 _ _ false diff --git a/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat index 0f20e4f7..3f7e75c1 100644 --- a/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.87 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.55 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.43 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.59 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.87 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.55 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.43 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.59 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.26 _ _ false diff --git a/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat index c66862d9..f7e23927 100644 --- a/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.88 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.56 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.42 _ _ false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.56 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.88 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.42 _ _ false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat index 7ca94a45..2ce2a700 100644 --- a/static/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.69 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.99 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.86 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.83 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 6.97 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.19 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.99 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.83 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.29 _ _ false diff --git a/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat index 6eca082b..3fcef12c 100644 --- a/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.94 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.49 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.41 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.94 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.49 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/static/data/abs/pyridine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_TBE(FC)_aug-cc-pVTZ.dat index 3a182d22..14869cf2 100644 --- a/static/data/abs/pyridine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_TBE(FC)_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.95 88.4 0.004 false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 86.5 0.028 false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 87.9 _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 92.1 0.010 false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 89.7 0.011 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.82 93.2 _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 90.0 0.319 true - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 93.6 0.045 false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 90.5 0.291 false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.30 98.5 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 97.0 _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 97.3 _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 97.1 _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 95.8 _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 97.7 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.95 88.4 0.004 false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 86.5 0.028 false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 87.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 92.1 0.010 false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 89.7 0.011 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.82 93.2 _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 90.0 0.319 true + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 93.6 0.045 false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 90.5 0.291 false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.30 98.5 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 97.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 97.3 _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 97.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 95.8 _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 97.7 _ false diff --git a/static/data/abs/pyridine_TBE_CBS.dat b/static/data/abs/pyridine_TBE_CBS.dat index 4efb55e2..19daa361 100644 --- a/static/data/abs/pyridine_TBE_CBS.dat +++ b/static/data/abs/pyridine_TBE_CBS.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.95 88.4 0.004 false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 86.5 0.028 false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.41 87.9 _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 92.1 0.010 false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.80 89.7 0.011 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.84 93.2 _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.42 90.0 0.319 true - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 93.6 0.045 false - 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 90.5 0.291 false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 98.5 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 97.0 _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 97.3 _ false - 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 97.1 _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.38 95.8 _ false - 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 97.7 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.95 88.4 0.004 false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 86.5 0.028 false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.41 87.9 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 92.1 0.010 false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.80 89.7 0.011 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.84 93.2 _ false + 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.42 90.0 0.319 true + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 93.6 0.045 false + 1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 90.5 0.291 false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 98.5 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 97.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.79 97.3 _ false + 1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 97.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.38 95.8 _ false + 1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 97.7 _ false diff --git a/static/data/abs/pyridine_exp.dat b/static/data/abs/pyridine_exp.dat index 3779e92e..3d17ea28 100644 --- a/static/data/abs/pyridine_exp.dat +++ b/static/data/abs/pyridine_exp.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.24 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.43 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.38 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.28 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.22 _ _ false - 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.22 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.28 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.22 _ _ false + 1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.22 _ _ false diff --git a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat index 1ebf2de7..ac595d80 100644 --- a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.25 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.25 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat index d7d2ecf3..b63fa330 100644 --- a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.41 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false diff --git a/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat index 136eafc1..d1740278 100644 --- a/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.08 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.08 _ _ false diff --git a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat index 89eeb10f..4ac9a614 100644 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.98 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.61 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.93 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.93 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.00 _ _ false diff --git a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat index 93dd8eb4..527e1d4c 100644 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.27 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.76 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat index 4bcdd258..66d9f76e 100644 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.72 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.10 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.72 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/static/data/abs/pyrimidine_CC3_6-31+G(d).dat b/static/data/abs/pyrimidine_CC3_6-31+G(d).dat index 2481309a..d94c69e4 100644 --- a/static/data/abs/pyrimidine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyrimidine_CC3_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.08 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.08 _ _ false diff --git a/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat index de41d562..49186285 100644 --- a/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.98 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.61 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.93 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.93 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.00 _ _ false diff --git a/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat index 4b498873..fe98fa51 100644 --- a/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.72 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.10 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.72 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat index b7321dcf..af9bc314 100644 --- a/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.03 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.77 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.91 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.91 _ _ false diff --git a/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat index bf0b74b1..a7e58c25 100644 --- a/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.02 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false diff --git a/static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat b/static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat index cb3fc81d..f4dcd76e 100644 --- a/static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.80 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.80 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.08 _ _ false diff --git a/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat index 781fdb0d..db6b73f2 100644 --- a/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.97 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.59 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.94 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.00 _ _ false diff --git a/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat index a37c3f80..dbc12435 100644 --- a/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.07 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.54 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.88 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.97 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.99 _ _ false diff --git a/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat index 211eeaf5..53516291 100644 --- a/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 7.22 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.23 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.07 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 7.22 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.23 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false diff --git a/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat index 859a11ce..4eccfa0c 100644 --- a/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.02 _ _ false - 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.77 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.11 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.17 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.11 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat index e838987b..0d624823 100644 --- a/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.81 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.91 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.90 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false diff --git a/static/data/abs/pyrimidine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_TBE(FC)_aug-cc-pVTZ.dat index e04d0e7e..dcf425d8 100644 --- a/static/data/abs/pyrimidine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_TBE(FC)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 88.6 0.005 false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.85 88.5 _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.38 86.3 0.028 false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.92 86.7 _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 86.7 0.005 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.70 90.3 0.005 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 91.5 0.036 false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.09 96.8 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ true - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 96.5 _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 97.4 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 88.6 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.85 88.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.38 86.3 0.028 false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.92 86.7 _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 86.7 0.005 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.70 90.3 0.005 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 91.5 0.036 false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.09 96.8 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ true + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 96.5 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 97.4 _ false diff --git a/static/data/abs/pyrimidine_TBE_CBS.dat b/static/data/abs/pyrimidine_TBE_CBS.dat index 2131926f..b5cfcc13 100644 --- a/static/data/abs/pyrimidine_TBE_CBS.dat +++ b/static/data/abs/pyrimidine_TBE_CBS.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.45 88.6 0.005 false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.86 88.5 _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 86.3 0.028 false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.92 86.7 _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.27 86.7 0.005 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.74 90.3 0.005 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 91.5 0.036 false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.10 96.8 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 98.3 _ true - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.67 96.5 _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 97.4 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.45 88.6 0.005 false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.86 88.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 86.3 0.028 false + 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.92 86.7 _ false + 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.27 86.7 0.005 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.74 90.3 0.005 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 91.5 0.036 false + 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.10 96.8 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 98.3 _ true + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.67 96.5 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 97.4 _ false diff --git a/static/data/abs/pyrimidine_exp.dat b/static/data/abs/pyrimidine_exp.dat index 2a561bec..a5bd931d 100644 --- a/static/data/abs/pyrimidine_exp.dat +++ b/static/data/abs/pyrimidine_exp.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.2 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.7 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.2 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.7 _ _ false diff --git a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat index 70cf6145..74cc86a6 100644 --- a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.27 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.89 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.27 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.89 _ _ false diff --git a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat index e022951b..b80fcf3a 100644 --- a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.23 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.20 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.86 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.86 _ _ false diff --git a/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat index 222982de..50a8c5f2 100644 --- a/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.25 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.99 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.25 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.99 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.91 _ _ false diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat index 6c4400b7..31aec12d 100644 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.15 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.89 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.12 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.82 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.15 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.89 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.12 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.82 _ _ false diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat index 7b212730..787b3d66 100644 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.27 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.03 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.74 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.27 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.95 _ _ false diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat index f2992c05..d54f3f9b 100644 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.21 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.21 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.92 _ _ false diff --git a/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat index 37e77c4a..2e8e108c 100644 --- a/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.28 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.02 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.05 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.75 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.26 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.28 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.02 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.05 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.26 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.97 _ _ false diff --git a/static/data/abs/pyrrole_CC3_6-31+G(d).dat b/static/data/abs/pyrrole_CC3_6-31+G(d).dat index f47816dd..4021d8a9 100644 --- a/static/data/abs/pyrrole_CC3_6-31+G(d).dat +++ b/static/data/abs/pyrrole_CC3_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.25 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.99 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.25 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.99 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.91 _ _ false diff --git a/static/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat index ac404d16..ecdc385a 100644 --- a/static/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.15 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.89 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.12 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.82 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.15 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.89 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.12 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.82 _ _ false diff --git a/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat index c651f2f5..e595697d 100644 --- a/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.21 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.21 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.92 _ _ false diff --git a/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat index 2b533c71..e9acc5f8 100644 --- a/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.28 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ false diff --git a/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat index 231205fd..7054da24 100644 --- a/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.26 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.27 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.36 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.26 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ false diff --git a/static/data/abs/pyrrole_CCSDT_6-31+G(d).dat b/static/data/abs/pyrrole_CCSDT_6-31+G(d).dat index ed13130e..cff57e8b 100644 --- a/static/data/abs/pyrrole_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyrrole_CCSDT_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.25 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.90 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.25 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.90 _ _ false diff --git a/static/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat index abe3e3eb..9da98072 100644 --- a/static/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.14 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.87 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 5.93 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.12 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.81 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.14 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.87 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.12 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.81 _ _ false diff --git a/static/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat index 7f765a92..63e0fee4 100644 --- a/static/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat index 15b99bf6..9521a223 100644 --- a/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false diff --git a/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat index 10781d69..db34e3d7 100644 --- a/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.33 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.33 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false diff --git a/static/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat index 262eb9ff..f3d3b35e 100644 --- a/static/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.51 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.32 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.44 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.62 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.49 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.51 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.32 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.62 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.49 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.28 _ _ false diff --git a/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat index d5c8e0be..4c31c82c 100644 --- a/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.36 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.08 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.15 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.41 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.06 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.36 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.08 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.41 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.06 _ _ false diff --git a/static/data/abs/pyrrole_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_TBE(FC)_aug-cc-pVTZ.dat index f2d86042..054a5123 100644 --- a/static/data/abs/pyrrole_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_TBE(FC)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 92.9 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 92.4 0.015 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.00 93.0 _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.26 92.5 0.164 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 86.3 0.001 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 92.6 0.003 false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.21 97.6 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.45 97.8 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 97.4 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 92.9 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 92.4 0.015 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.00 93.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.26 92.5 0.164 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 86.3 0.001 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 92.6 0.003 false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.21 97.6 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.45 97.8 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 97.4 _ false diff --git a/static/data/abs/pyrrole_TBE_CBS.dat b/static/data/abs/pyrrole_TBE_CBS.dat index 9f5e20db..37efe4cf 100644 --- a/static/data/abs/pyrrole_TBE_CBS.dat +++ b/static/data/abs/pyrrole_TBE_CBS.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.27 92.9 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.03 92.4 0.015 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.02 93.0 _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.23 92.5 0.164 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.29 86.3 0.001 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.74 92.6 0.003 false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 97.6 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 97.8 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.94 97.4 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.27 92.9 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.03 92.4 0.015 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.02 93.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.23 92.5 0.164 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.29 86.3 0.001 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.74 92.6 0.003 false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 97.6 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 97.8 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.94 97.4 _ false diff --git a/static/data/abs/pyrrole_exp.dat b/static/data/abs/pyrrole_exp.dat index c0257400..b813674e 100644 --- a/static/data/abs/pyrrole_exp.dat +++ b/static/data/abs/pyrrole_exp.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.22 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.1 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.1 _ _ false diff --git a/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat index c198d7d4..ada1fcda 100644 --- a/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat index 965111ab..b84ac7c0 100644 --- a/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat index 384d4f24..ecfe5c7a 100644 --- a/static/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat index 487f44ee..d182b4dc 100644 --- a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.14 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat index fc78b32e..64b1f83e 100644 --- a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.13 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat index bb03aab4..050f2d9a 100644 --- a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.13 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat index 70996a50..0b07687c 100644 --- a/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.12 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat b/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat index 8ef2e4a3..fab13214 100644 --- a/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat +++ b/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat index 59dc35a0..e191e6e8 100644 --- a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.14 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat index 70ecf413..9890eaff 100644 --- a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat index d1858a89..a4e64384 100644 --- a/static/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat index dd095007..52119e10 100644 --- a/static/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat b/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat index 3f3c17e5..bb161424 100644 --- a/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat +++ b/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat index 4d9ee48d..4d0c9d58 100644 --- a/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.12 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat index 776ac78a..22024053 100644 --- a/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.11 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.11 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat index 4d63217c..a10f7431 100644 --- a/static/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat index d5c4e7b3..2da01ffc 100644 --- a/static/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.99 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.99 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat index df5225e0..90c9d583 100644 --- a/static/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/static/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat index 42787877..1c1c90a2 100644 --- a/static/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false diff --git a/static/data/abs/streptocyanine-c1_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_TBE(FC)_aug-cc-pVTZ.dat index 9b94cfdd..d8ad0b63 100644 --- a/static/data/abs/streptocyanine-c1_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 88.7 0.347 false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 98.3 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 88.7 0.347 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 98.3 _ false diff --git a/static/data/abs/streptocyanine-c1_TBE_CBS.dat b/static/data/abs/streptocyanine-c1_TBE_CBS.dat index d2da99fa..039ce3ad 100644 --- a/static/data/abs/streptocyanine-c1_TBE_CBS.dat +++ b/static/data/abs/streptocyanine-c1_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 88.7 0.347 false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 98.3 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 88.7 0.347 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 98.3 _ false diff --git a/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat b/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat index dc0a3d7c..f7936bdd 100644 --- a/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.14 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false diff --git a/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat index 49180046..5cfae4df 100644 --- a/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.1 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.1 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat index 014a99bf..e6814cb4 100644 --- a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat @@ -8,19 +8,19 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.21 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.97 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.35 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false diff --git a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat index 465a9d73..32499182 100644 --- a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat @@ -8,19 +8,19 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.38 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.18 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.95 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.38 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.95 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat index fbc0fb48..34c24f06 100644 --- a/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ true - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ true + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat index b306bc9e..8828b132 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ true - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ true + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat index 44b3edce..becb097a 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.68 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.19 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.60 _ _ true - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.34 _ _ true - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.19 _ _ true + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.60 _ _ true + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.34 _ _ true + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat index 8abab613..cc002e80 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.46 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.46 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat index 089a9b86..863a123c 100644 --- a/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.17 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.58 _ _ true - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.10 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.91 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.32 _ _ true - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.17 _ _ true + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.58 _ _ true + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.91 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.32 _ _ true + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/tetrazine_CC3_6-31+G(d).dat b/static/data/abs/tetrazine_CC3_6-31+G(d).dat index f63892d7..664fe2af 100644 --- a/static/data/abs/tetrazine_CC3_6-31+G(d).dat +++ b/static/data/abs/tetrazine_CC3_6-31+G(d).dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ true - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ true + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat index 5aa6eb67..bf4092a4 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ true - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ true + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat index 17917040..8b0e7283 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true + 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat index 5f176d60..8005583c 100644 --- a/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.54 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.77 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.63 _ _ false - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.04 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.54 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.04 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat index bfd27315..f84d6fee 100644 --- a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.52 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.77 _ _ true - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.05 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.52 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.77 _ _ true + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.05 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat b/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat index 938c913b..2901c523 100644 --- a/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.54 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.54 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.50 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat index d67303de..90f872bc 100644 --- a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.50 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.25 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.16 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat index 63befc05..bcbf6dd4 100644 --- a/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.47 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.96 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.96 _ _ true + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.53 _ _ false diff --git a/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat index eaebe963..af78194d 100644 --- a/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat @@ -8,19 +8,19 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.64 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.32 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.66 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.64 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat index 7812f9bf..1aaffb15 100644 --- a/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat @@ -8,19 +8,19 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.67 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.08 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.13 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.67 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.13 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat index 750e8098..9ef56f7d 100644 --- a/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 4.61 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.95 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.63 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 6.15 _ _ true - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.73 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.70 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.51 _ _ true - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 4.61 _ _ true + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 6.15 _ _ true + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.73 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.70 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.51 _ _ true + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.56 _ _ false diff --git a/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat index 98cdf8f6..a0bcd55c 100644 --- a/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.36 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.70 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat index 2d3a0404..f5228cf1 100644 --- a/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.47 89.8 0.006 false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.69 87.9 _ false - 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.61 0.7 _ true - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 83.1 _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 85.4 0.055 false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 81.7 _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false - 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.15 0.7 _ true - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 80.2 _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 85.1 _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 97.1 _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 96.3 _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 97.0 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 98.5 _ true - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 97.5 _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 96.4 _ false - 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false - 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 5.51 5.7 _ true - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 96.6 _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.47 89.8 0.006 false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.69 87.9 _ false + 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.61 0.7 _ true + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 83.1 _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 85.4 0.055 false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 81.7 _ false + 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false + 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.15 0.7 _ true + 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 80.2 _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 85.1 _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 97.1 _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 96.3 _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 97.0 _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 98.5 _ true + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 97.5 _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 96.4 _ false + 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false + 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 5.51 5.7 _ true + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 96.6 _ false diff --git a/static/data/abs/tetrazine_TBE_CBS.dat b/static/data/abs/tetrazine_TBE_CBS.dat index 23de1c85..aa9c2284 100644 --- a/static/data/abs/tetrazine_TBE_CBS.dat +++ b/static/data/abs/tetrazine_TBE_CBS.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 89.8 0.006 false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.70 87.9 _ false - 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.59 0.7 _ true - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.92 83.1 _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 85.4 0.055 false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 81.7 _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false - 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.13 0.7 _ true - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 80.2 _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 85.1 _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.86 97.1 _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 96.3 _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.21 97.0 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 98.5 _ true - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 97.5 _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 96.4 _ false - 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false - 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 5.50 5.7 _ true - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 96.6 _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 89.8 0.006 false + 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.70 87.9 _ false + 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.59 0.7 _ true + 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.92 83.1 _ false + 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 85.4 0.055 false + 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 81.7 _ false + 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false + 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.13 0.7 _ true + 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 80.2 _ false + 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 85.1 _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.86 97.1 _ false + 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 96.3 _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.21 97.0 _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 98.5 _ true + 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 97.5 _ false + 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 96.4 _ false + 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false + 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 5.50 5.7 _ true + 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 96.6 _ false diff --git a/static/data/abs/tetrazine_exp.dat b/static/data/abs/tetrazine_exp.dat index b66b3ec1..543b800f 100644 --- a/static/data/abs/tetrazine_exp.dat +++ b/static/data/abs/tetrazine_exp.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.6 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.5 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.92 _ _ true - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.7 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.6 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.5 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.92 _ _ true + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.7 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 2.90 _ _ false diff --git a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat index c95084ac..227cfbbc 100644 --- a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.47 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.43 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.47 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.43 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat index d0dde6c1..d27b0fd5 100644 --- a/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.63 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.50 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.44 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.53 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.33 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.63 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.50 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.44 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.53 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.33 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.59 _ _ false diff --git a/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat b/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat index 7f1be870..700c96ed 100644 --- a/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.58 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.65 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.95 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.58 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false diff --git a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat index 9affe632..e4a60d5f 100644 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.59 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.44 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.97 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.45 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.54 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.59 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.44 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.45 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.54 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.51 _ _ false diff --git a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat index 393a14fe..ea05cc37 100644 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.56 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.60 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.52 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.64 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.35 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.56 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.60 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.52 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.64 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.47 _ _ false diff --git a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat index 2491e813..26989013 100644 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.55 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.51 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.61 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.34 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.55 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.51 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.61 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.34 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat index 7af4fa6d..30e55e4b 100644 --- a/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.64 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.64 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/thioacetone_CC3_6-31+G(d).dat b/static/data/abs/thioacetone_CC3_6-31+G(d).dat index f6b63c90..450af23e 100644 --- a/static/data/abs/thioacetone_CC3_6-31+G(d).dat +++ b/static/data/abs/thioacetone_CC3_6-31+G(d).dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.58 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.65 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.95 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.58 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.65 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat index 6678895f..cd12c33a 100644 --- a/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.59 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.44 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.97 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.45 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.54 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.59 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.44 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.45 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.54 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.51 _ _ false diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat index 088c936e..1653e587 100644 --- a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.55 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.34 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.55 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat index 29428aea..151f9025 100644 --- a/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.57 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.52 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.62 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.57 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.52 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.62 _ _ false diff --git a/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat index 5c2fce2f..e4a2c3a9 100644 --- a/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.57 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.61 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.54 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.61 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.54 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.66 _ _ false diff --git a/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat b/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat index b1060af0..3c512dbb 100644 --- a/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.56 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.66 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.96 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.56 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.66 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.96 _ _ false diff --git a/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat b/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat index 0784f488..365cc718 100644 --- a/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat +++ b/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.56 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.64 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.95 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.34 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.56 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.64 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.34 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false diff --git a/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat index 72da8b13..8b0bd302 100644 --- a/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.57 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.43 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.98 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.44 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.53 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.35 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.43 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.44 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.53 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.50 _ _ false diff --git a/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat index bc9ee3fc..53a045d1 100644 --- a/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.53 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.54 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.91 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.60 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.53 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.54 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.60 _ _ false diff --git a/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat index 66d2b074..a9eee23c 100644 --- a/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.63 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.67 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.59 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.71 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.35 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.63 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.67 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.59 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.66 _ _ false diff --git a/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat index c20c4040..fde7ab0e 100644 --- a/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.59 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.54 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.52 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.30 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.59 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.54 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.52 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.30 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.60 _ _ false diff --git a/static/data/abs/thioacetone_FCI_6-31+G(d).dat b/static/data/abs/thioacetone_FCI_6-31+G(d).dat index f474f25a..bcadde22 100644 --- a/static/data/abs/thioacetone_FCI_6-31+G(d).dat +++ b/static/data/abs/thioacetone_FCI_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.61 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.61 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false diff --git a/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat index c811ec5a..80bc4ce0 100644 --- a/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.72 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.62 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.52 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.32 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.72 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.62 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.52 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.32 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.48 _ _ false diff --git a/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat index f7beb7c7..cad11d65 100644 --- a/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.72 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.62 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.76 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.25 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.22 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.72 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.62 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.76 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.25 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.22 _ _ false diff --git a/static/data/abs/thioacetone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_TBE(FC)_aug-cc-pVTZ.dat index 3f10ece5..b85c58cf 100644 --- a/static/data/abs/thioacetone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_TBE(FC)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.53 88.9 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.56 91.3 0.052 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 90.6 0.242 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 92.4 0.028 false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 91.6 0.023 false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.33 97.4 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 98.7 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.53 88.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.56 91.3 0.052 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 90.6 0.242 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 92.4 0.028 false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 91.6 0.023 false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.33 97.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 98.7 _ false diff --git a/static/data/abs/thioacetone_TBE_CBS.dat b/static/data/abs/thioacetone_TBE_CBS.dat index 30837b09..d1e07199 100644 --- a/static/data/abs/thioacetone_TBE_CBS.dat +++ b/static/data/abs/thioacetone_TBE_CBS.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.54 88.9 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.61 91.3 0.052 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 90.6 0.242 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.52 92.4 0.028 false - 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.64 91.6 0.023 false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.34 97.4 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 98.7 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.54 88.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.61 91.3 0.052 false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 90.6 0.242 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.52 92.4 0.028 false + 1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.64 91.6 0.023 false + 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.34 97.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 98.7 _ false diff --git a/static/data/abs/thioacetone_exp.dat b/static/data/abs/thioacetone_exp.dat index 2828c2b7..d8015b6c 100644 --- a/static/data/abs/thioacetone_exp.dat +++ b/static/data/abs/thioacetone_exp.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.33 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.49 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.40 _ _ false - 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.52 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.14 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.33 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.49 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.40 _ _ false + 1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.52 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.14 _ _ false diff --git a/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat index 8e451bcc..104b4004 100644 --- a/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false diff --git a/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat index 9b6bc9dc..de04f1d1 100644 --- a/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.77 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.77 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat index 7c0e362f..9622f8d5 100644 --- a/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.34 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.82 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.34 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.82 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.64 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 17884d1b..25e4e901 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.27 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.64 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.27 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.64 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat index d75ce5cf..c0371ec4 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.23 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.40 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.23 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 7c6b2856..5bdbcddd 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.23 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.91 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.72 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.23 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.91 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.72 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index fbea011d..c72ae4e8 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.23 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.40 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.23 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat index d445ae04..a2f87b7a 100644 --- a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.96 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.93 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.96 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.93 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat index a6deba13..90b41a2b 100644 --- a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index c71d05a6..8700a112 100644 --- a/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.94 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.74 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.94 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.74 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat b/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat index 0e7bb087..6b41e33c 100644 --- a/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat +++ b/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.26 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.67 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.26 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.67 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat index d4419214..866e0a07 100644 --- a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.27 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.64 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.27 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.64 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat index 1eb3c580..519394f1 100644 --- a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.23 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.91 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.23 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.91 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index deec06f9..c4396e39 100644 --- a/static/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.90 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.90 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index ad3cf286..dd0d8cab 100644 --- a/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat index 373ce899..8f79cbcf 100644 --- a/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.25 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.89 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.69 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.25 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.89 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.69 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat index 818a97e7..3fee00e6 100644 --- a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.26 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.82 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.65 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.26 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.82 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.65 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat index 10640f2a..df724985 100644 --- a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.91 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.93 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.73 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.91 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.93 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.73 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat index 37915dcd..71aa46d7 100644 --- a/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.79 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.67 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.67 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat index deafb073..393fc84a 100644 --- a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.25 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.63 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.25 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.63 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat index ff9a24b9..486f4ee2 100644 --- a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.21 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.89 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.93 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.21 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.89 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.93 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat index 810df9fb..a3154cdf 100644 --- a/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.29 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.97 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.28 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.76 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.29 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.97 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.28 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.76 _ _ false diff --git a/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat index 7f4f78d9..221ae397 100644 --- a/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.30 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.87 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.30 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.78 _ _ false diff --git a/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 46350767..9f9cc60f 100644 --- a/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false diff --git a/static/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 64ea7a9e..98e6b7ab 100644 --- a/static/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.92 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.91 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.18 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.92 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.91 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.18 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false diff --git a/static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat index a49b23ab..0f6a5ef1 100644 --- a/static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 89.3 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.96 92.3 0.012 false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 90.8 0.178 false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 98.9 _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 97.6 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 89.3 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.96 92.3 0.012 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 90.8 0.178 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 98.9 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 97.6 _ false diff --git a/static/data/abs/thioformaldehyde_TBE_CBS.dat b/static/data/abs/thioformaldehyde_TBE_CBS.dat index 3752e69b..1bdc05fa 100644 --- a/static/data/abs/thioformaldehyde_TBE_CBS.dat +++ b/static/data/abs/thioformaldehyde_TBE_CBS.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.20 89.3 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.99 92.3 0.012 false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 90.8 0.178 false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 98.9 _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.76 97.6 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.20 89.3 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.99 92.3 0.012 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 90.8 0.178 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 98.9 _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.76 97.6 _ false diff --git a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat index 4318dff6..88d29c4c 100644 --- a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.26 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.83 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.5 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.66 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.26 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.83 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.5 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.66 _ _ false diff --git a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat index b45cc73d..2dc9fd7a 100644 --- a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.22 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.96 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.4 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.6 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.22 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.96 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.4 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.6 _ _ false diff --git a/static/data/abs/thioformaldehyde_exp.dat b/static/data/abs/thioformaldehyde_exp.dat index 38d36e55..809e8e0d 100644 --- a/static/data/abs/thioformaldehyde_exp.dat +++ b/static/data/abs/thioformaldehyde_exp.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.85 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.2 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.28 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.85 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.2 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.28 _ _ false diff --git a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat index 04dfc6b5..3614b5f0 100644 --- a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.24 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.51 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.51 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.24 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.51 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.51 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 _ _ false diff --git a/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat index 6302b82b..065a56d9 100644 --- a/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.07 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.15 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.48 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.26 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.03 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.15 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.26 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.03 _ _ false diff --git a/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat b/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat index 6cd0e165..75af2a1d 100644 --- a/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.18 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.18 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat index 64c9ae38..8ec41285 100644 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.07 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.42 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.41 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.07 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.42 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.41 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false diff --git a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat index f9b216bc..99b68cbd 100644 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.94 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.16 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.11 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.22 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.53 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.18 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.33 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.92 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.99 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.16 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.11 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.22 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.53 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.33 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.92 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.99 _ _ false diff --git a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat index d558231b..aaf83be7 100644 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.25 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.35 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.25 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.35 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.09 _ _ false diff --git a/static/data/abs/thiophene_CC3_6-31+G(d).dat b/static/data/abs/thiophene_CC3_6-31+G(d).dat index f960c49f..62cf366f 100644 --- a/static/data/abs/thiophene_CC3_6-31+G(d).dat +++ b/static/data/abs/thiophene_CC3_6-31+G(d).dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.18 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.18 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat b/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat index 09a48454..b18014bb 100644 --- a/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.07 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.42 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.41 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.07 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.42 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.41 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false diff --git a/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat index 1ae8ef42..11a792cf 100644 --- a/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.14 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.14 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.25 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.95 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.25 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false diff --git a/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat index a81d8a41..0df73f17 100644 --- a/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.20 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.33 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.20 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.33 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.46 _ _ false diff --git a/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat index bb039c9c..6b5d0382 100644 --- a/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.18 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.31 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.31 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.42 _ _ false diff --git a/static/data/abs/thiophene_CCSDT_6-31+G(d).dat b/static/data/abs/thiophene_CCSDT_6-31+G(d).dat index c1a5b0e8..975670a0 100644 --- a/static/data/abs/thiophene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/thiophene_CCSDT_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.77 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.17 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.44 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.46 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.17 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.46 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat index b891ba3f..ed919423 100644 --- a/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.06 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.17 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.31 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.41 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.44 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.81 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.99 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.00 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.17 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.41 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.99 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.00 _ _ false diff --git a/static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat index 3b681ef2..9d5225c5 100644 --- a/static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.98 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.21 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.49 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.21 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false diff --git a/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat index 6f4a13b7..f7c9ed7b 100644 --- a/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.22 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.32 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.56 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.57 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.12 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.22 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.32 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.56 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.57 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false diff --git a/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat index 00a342a9..34e3a4a2 100644 --- a/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.18 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.37 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.37 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false diff --git a/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat index c20251c3..c97a689a 100644 --- a/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.10 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.20 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.40 _ _ false - 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.13 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.14 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.40 _ _ false + 1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.14 _ _ false diff --git a/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat index 55167f81..aba47090 100644 --- a/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.18 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.23 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.16 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.16 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.24 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.23 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.16 _ _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.24 _ _ false diff --git a/static/data/abs/thiophene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_TBE(FC)_aug-cc-pVTZ.dat index 4ec2c4bf..aae71840 100644 --- a/static/data/abs/thiophene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 87.6 0.070 false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.98 91.5 0.079 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.14 92.6 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.14 90.1 0.010 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.21 91.8 _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 92.8 0.000 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 92.4 0.082 false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.31 86.5 0.314 true - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.92 98.2 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 97.7 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.93 96.6 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 97.5 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 87.6 0.070 false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.98 91.5 0.079 false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.14 92.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.14 90.1 0.010 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.21 91.8 _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 92.8 0.000 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 92.4 0.082 false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.31 86.5 0.314 true + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.92 98.2 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 97.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.93 96.6 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 97.5 _ false diff --git a/static/data/abs/thiophene_TBE_CBS.dat b/static/data/abs/thiophene_TBE_CBS.dat index 681d6942..5c67e344 100644 --- a/static/data/abs/thiophene_TBE_CBS.dat +++ b/static/data/abs/thiophene_TBE_CBS.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.63 87.6 0.070 false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.96 91.5 0.079 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.16 92.6 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.11 90.1 0.010 false - 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.18 91.8 _ false - 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 0.000 false - 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.18 92.4 0.082 false - 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.29 86.5 0.314 true - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.91 98.2 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 97.7 _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.90 96.6 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.98 97.5 _ false + 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.63 87.6 0.070 false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.96 91.5 0.079 false + 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.16 92.6 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.11 90.1 0.010 false + 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.18 91.8 _ false + 1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 0.000 false + 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.18 92.4 0.082 false + 1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.29 86.5 0.314 true + 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.91 98.2 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 97.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.90 96.6 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.98 97.5 _ false diff --git a/static/data/abs/thiophene_exp.dat b/static/data/abs/thiophene_exp.dat index 6c313814..12fe9364 100644 --- a/static/data/abs/thiophene_exp.dat +++ b/static/data/abs/thiophene_exp.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.99 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 6.61 _ _ false diff --git a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat index 7b8609ce..c993029a 100644 --- a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false diff --git a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat index a9631601..44f087b7 100644 --- a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat b/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat index ecfb7704..3088c7b1 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat index e69ef846..19435387 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat index 83e8650c..1c63fea1 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat index 7c3cfab3..5a3a497d 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat index bc8d0a0f..798a27e8 100644 --- a/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.04 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.04 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_6-31+G(d).dat b/static/data/abs/thiopropynal_CC3_6-31+G(d).dat index 53918973..b93d6298 100644 --- a/static/data/abs/thiopropynal_CC3_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat index a1b44fc6..79118964 100644 --- a/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat index 18f1e873..4ea71ea0 100644 --- a/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat index 6a2156cc..6e5d728c 100644 --- a/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.07 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.07 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat index 99697f17..48d0c9f0 100644 --- a/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat b/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat index ac0aa8ec..428d9fca 100644 --- a/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat index ad3dc0fc..21002c50 100644 --- a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat index 270151b8..d000789c 100644 --- a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.03 _ _ false diff --git a/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat index 8bf9cf84..8ea6e4a0 100644 --- a/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.15 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.15 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat index 3d075007..c46a6b4e 100644 --- a/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.14 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.14 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_FCI_6-31+G(d).dat b/static/data/abs/thiopropynal_FCI_6-31+G(d).dat index 53f7433a..7bb6cb31 100644 --- a/static/data/abs/thiopropynal_FCI_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_FCI_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.08 _ _ false diff --git a/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat index d24ed895..ba810620 100644 --- a/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat index 60371454..1b7ae241 100644 --- a/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.06 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.79 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.79 _ _ false diff --git a/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat index e213be74..ea7d80ee 100644 --- a/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.03 87.5 0.000 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.80 97.2 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.03 87.5 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.80 97.2 _ false diff --git a/static/data/abs/thiopropynal_TBE_CBS.dat b/static/data/abs/thiopropynal_TBE_CBS.dat index aa8089ad..eed89b38 100644 --- a/static/data/abs/thiopropynal_TBE_CBS.dat +++ b/static/data/abs/thiopropynal_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.04 87.5 0.000 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 97.2 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.04 87.5 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 97.2 _ false diff --git a/static/data/abs/thiopropynal_exp.dat b/static/data/abs/thiopropynal_exp.dat index 60cf567c..6fefa690 100644 --- a/static/data/abs/thiopropynal_exp.dat +++ b/static/data/abs/thiopropynal_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.64 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.64 _ _ false diff --git a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat index a77adeee..c989606c 100644 --- a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.69 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false - 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.18 _ _ false - 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.89 _ _ false - 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.65 _ _ false - 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false - 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false - 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.18 _ _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.89 _ _ false + 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.65 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat index d2bc42c4..e21062c5 100644 --- a/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false - 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.32 _ _ false - 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.87 _ _ false - 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.71 _ _ false - 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false - 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false - 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.87 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat index 1da20346..a54f0f70 100644 --- a/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false - 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.44 _ _ false - 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.89 _ _ false - 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.12 _ _ false - 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.44 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.89 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.12 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.85 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat index 544141d7..c0b34677 100644 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false - 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false - 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.82 _ _ false - 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.97 _ _ false - 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.82 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.97 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat index 98c53bb6..57641855 100644 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.23 _ _ false - 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.39 _ _ false - 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.78 _ _ false - 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.23 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.39 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.78 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.62 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat index b6e5652e..aacf5a1f 100644 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.35 _ _ false - 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.79 _ _ false - 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.35 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.79 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/triazine_CC3_6-31+G(d).dat b/static/data/abs/triazine_CC3_6-31+G(d).dat index 79776fac..668e67d5 100644 --- a/static/data/abs/triazine_CC3_6-31+G(d).dat +++ b/static/data/abs/triazine_CC3_6-31+G(d).dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false - 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.44 _ _ false - 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.89 _ _ false - 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.12 _ _ false - 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.44 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.89 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.12 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.85 _ _ false diff --git a/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat index 5703424c..d9f4df95 100644 --- a/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false - 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false - 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.82 _ _ false - 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.97 _ _ false - 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.82 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.97 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat index 6ee8c4d9..20ee8966 100644 --- a/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.35 _ _ false - 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.79 _ _ false - 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.35 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.79 _ _ false + 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat index 2d8ed5d4..3cc6dce4 100644 --- a/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.85 _ _ false - 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.28 _ _ false - 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.37 _ _ false - 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.96 _ _ false - 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.95 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.37 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.96 _ _ false + 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.95 _ _ false diff --git a/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat index 981ab1da..e9bbfd59 100644 --- a/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false - 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.27 _ _ false - 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false diff --git a/static/data/abs/triazine_CCSDT_6-31+G(d).dat b/static/data/abs/triazine_CCSDT_6-31+G(d).dat index 7630dea9..7de3cc30 100644 --- a/static/data/abs/triazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/triazine_CCSDT_6-31+G(d).dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false - 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.41 _ _ false - 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.86 _ _ false - 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.13 _ _ false - 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.86 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.13 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat index b2c889c2..4ed7bd2b 100644 --- a/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.81 _ _ false - 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false - 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.21 _ _ false - 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.80 _ _ false - 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.80 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.68 _ _ false diff --git a/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat index 4bcb614b..2b5dfc64 100644 --- a/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.72 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.32 _ _ false - 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.78 _ _ false - 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.32 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.78 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.94 _ _ false diff --git a/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat index 475ce1d7..97ce16f9 100644 --- a/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false - 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91 _ _ false - 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.34 _ _ false - 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.45 _ _ false - 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 8.13 _ _ false - 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 8.14 _ _ false - 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.45 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 8.13 _ _ false + 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 8.14 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.59 _ _ false diff --git a/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat index ccb24053..12cc23a6 100644 --- a/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false - 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 _ _ false - 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.83 _ _ false - 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.84 _ _ false - 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false - 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false - 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91 _ _ false - 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.83 _ _ false + 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.84 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.71 _ _ false diff --git a/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat index 5f4a1e8d..78980b98 100644 --- a/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.95 _ _ false - 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.30 _ _ false - 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.45 _ _ false - 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.98 _ _ false - 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.34 _ _ false - 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false - 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.71 _ _ false - 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.73 _ _ false - 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.30 _ _ false + 1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.45 _ _ false + 1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.98 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.34 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.36 _ _ false diff --git a/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat index e3d956d6..a34a1296 100644 --- a/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false - 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false - 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.60 _ _ false diff --git a/static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat index 4d9924cd..1ed62ef4 100644 --- a/static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 88.3 _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 88.3 0.014 false - 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 88.3 _ false - 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 85.7 _ false - 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 90.4 _ false - 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.32 90.9 0.016 false - 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.78 82.6 _ false - 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 90.0 0.451 false - 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 96.7 _ false - 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 96.6 _ false - 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 96.2 _ false - 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 98.2 _ false - 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 96.9 _ false - 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.62 97.6 _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 88.3 _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 88.3 0.014 false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 88.3 _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 85.7 _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 90.4 _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.32 90.9 0.016 false + 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.78 82.6 _ false + 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 90.0 0.451 false + 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 96.7 _ false + 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 96.6 _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 96.2 _ false + 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 98.2 _ false + 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 96.9 _ false + 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.62 97.6 _ false diff --git a/static/data/abs/triazine_TBE_CBS.dat b/static/data/abs/triazine_TBE_CBS.dat index 71c70da4..69f40347 100644 --- a/static/data/abs/triazine_TBE_CBS.dat +++ b/static/data/abs/triazine_TBE_CBS.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 88.3 _ false - 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 88.3 0.014 false - 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 88.3 _ false - 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 85.7 _ false - 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.23 90.4 _ false - 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.36 90.9 0.016 false - 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 82.6 _ false - 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.93 90.0 0.451 false - 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.34 96.7 _ false - 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 96.6 _ false - 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 96.2 _ false - 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 98.2 _ false - 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 96.9 _ false - 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.61 97.6 _ false + 1 1 A_1 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 88.3 _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 88.3 0.014 false + 1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 88.3 _ false + 1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 85.7 _ false + 1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.23 90.4 _ false + 1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.36 90.9 0.016 false + 1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 82.6 _ false + 1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.93 90.0 0.451 false + 1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.34 96.7 _ false + 1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 96.6 _ false + 1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 96.2 _ false + 1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 98.2 _ false + 1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 96.9 _ false + 1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.61 97.6 _ false diff --git a/static/data/abs/triazine_exp.dat b/static/data/abs/triazine_exp.dat index d7b926f0..856581df 100644 --- a/static/data/abs/triazine_exp.dat +++ b/static/data/abs/triazine_exp.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.76 _ _ false + 1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.76 _ _ false diff --git a/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat index 9662d582..f321a107 100644 --- a/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false diff --git a/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat index 80f228ca..618f5af9 100644 --- a/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.84 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.63 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.22 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.70 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.84 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.63 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.70 _ _ false diff --git a/static/data/abs/water_CC2_aug-cc-pVTZ.dat b/static/data/abs/water_CC2_aug-cc-pVTZ.dat index d2f660d6..c915c337 100644 --- a/static/data/abs/water_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.89 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.58 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.91 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.77 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.20 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.89 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.58 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.77 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.20 _ _ false diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat index 071288b3..711e3aa9 100644 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.51 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.29 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.92 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.13 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.12 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.47 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.51 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.29 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.92 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.13 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.12 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.47 _ _ false diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat index 4fb95520..76836d56 100644 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.65 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.65 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat index 09e8418b..c5a98c72 100644 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.60 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.97 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.22 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.60 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.38 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.97 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.22 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.52 _ _ false diff --git a/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat index 14e96668..89553c3b 100644 --- a/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.65 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.65 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat index b918c09f..9c19522c 100644 --- a/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.60 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.37 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.89 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.30 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.60 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.37 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.89 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.30 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.52 _ _ false diff --git a/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat index 43d91f7a..583e2e66 100644 --- a/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.64 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.93 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.64 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.93 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat index cc036944..2b421aa4 100644 --- a/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.67 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.44 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.31 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.57 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.67 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.44 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.31 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.57 _ _ false diff --git a/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat index 9016bf3d..d75f469d 100644 --- a/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.66 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.27 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.66 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.27 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat index be41675a..ae7a58f0 100644 --- a/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.67 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.44 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.95 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.31 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.57 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.67 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.44 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.95 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.31 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.57 _ _ false diff --git a/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat index 41f81e70..ad6a05a6 100644 --- a/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.66 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.66 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat index 569c472f..c93ecab1 100644 --- a/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.66 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.66 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3_6-31+G(d).dat b/static/data/abs/water_CC3_6-31+G(d).dat index 97759dec..b29b2e5d 100644 --- a/static/data/abs/water_CC3_6-31+G(d).dat +++ b/static/data/abs/water_CC3_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 8.32 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 10.74 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.84 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.71 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 10.34 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 10.16 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 8.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 10.74 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.84 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 10.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 10.16 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVDZ.dat b/static/data/abs/water_CC3_aug-cc-pVDZ.dat index 8a564b6c..a23355c9 100644 --- a/static/data/abs/water_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CC3_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.51 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.29 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.92 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.13 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.12 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.47 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.51 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.29 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.92 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.13 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.12 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.47 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVQZ.dat b/static/data/abs/water_CC3_aug-cc-pVQZ.dat index 9268ebb0..610136e1 100644 --- a/static/data/abs/water_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.65 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.65 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVTZ.dat b/static/data/abs/water_CC3_aug-cc-pVTZ.dat index 4be2625d..9f8236ea 100644 --- a/static/data/abs/water_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.65 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.00 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.28 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.26 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.56 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.65 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat index 42c5dd72..f1d0bacb 100644 --- a/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.60 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false diff --git a/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat index 4ad18f9d..9e7f1a1c 100644 --- a/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.61 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.61 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.38 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 _ _ false diff --git a/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat index 4b30787c..a109c7b0 100644 --- a/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.53 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.14 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.14 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.49 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.53 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.14 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.14 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.49 _ _ false diff --git a/static/data/abs/water_CCSDTQ_6-31+G(d).dat b/static/data/abs/water_CCSDTQ_6-31+G(d).dat index 7df543fc..03498e5e 100644 --- a/static/data/abs/water_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/water_CCSDTQ_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 8.33 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 10.74 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.84 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.71 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 10.34 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 10.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 8.33 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 10.74 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.84 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 10.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 10.17 _ _ false diff --git a/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat index 24608ba0..c0c18348 100644 --- a/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.53 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.31 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.14 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.14 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.48 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.53 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.31 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.14 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.14 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.48 _ _ false diff --git a/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat index 8f3b7546..7f450e54 100644 --- a/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.62 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.40 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.98 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.23 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.53 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.62 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.98 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.23 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.53 _ _ false diff --git a/static/data/abs/water_CCSDT_6-31+G(d).dat b/static/data/abs/water_CCSDT_6-31+G(d).dat index 23adbe7d..19ba60a1 100644 --- a/static/data/abs/water_CCSDT_6-31+G(d).dat +++ b/static/data/abs/water_CCSDT_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 8.32 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 10.73 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.83 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.70 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 10.33 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 10.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 8.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 10.73 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.83 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.70 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 10.33 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 10.15 _ _ false diff --git a/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat index 681930fd..9bacfd00 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.50 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.28 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.90 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.11 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.45 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.50 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.28 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.90 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.11 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.45 _ _ false diff --git a/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat index 886e6420..52749bd1 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.64 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.41 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.98 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.26 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.25 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.54 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.64 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.41 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.98 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.26 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.25 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.54 _ _ false diff --git a/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat index 10e038be..6c5f23a8 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.65 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.42 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.98 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.28 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.25 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.54 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.65 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.42 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.98 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.25 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.54 _ _ false diff --git a/static/data/abs/water_CCSD_aug-cc-pVTZ.dat b/static/data/abs/water_CCSD_aug-cc-pVTZ.dat index d18cd87e..f0594f97 100644 --- a/static/data/abs/water_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.60 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.36 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.20 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.20 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.49 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.36 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.20 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.49 _ _ false diff --git a/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat index 2094a051..60db67ae 100644 --- a/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.17 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.92 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.91 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.17 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.92 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.91 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.30 _ _ false diff --git a/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat index 79ca7e8f..beddc2a9 100644 --- a/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false diff --git a/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat index 228f1fb5..24f79435 100644 --- a/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.56 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.37 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.92 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.21 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.56 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.21 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.51 _ _ false diff --git a/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat index 86ed93e9..8767fba0 100644 --- a/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.62 93.4 0.054 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.41 93.6 _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.99 93.6 0.100 false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.25 98.1 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.24 98.0 _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.54 98.2 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.62 93.4 0.054 false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.41 93.6 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.99 93.6 0.100 false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.25 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.24 98.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.54 98.2 _ false diff --git a/static/data/abs/water_TBE_CBS.dat b/static/data/abs/water_TBE_CBS.dat index f6bd3b14..deef5665 100644 --- a/static/data/abs/water_TBE_CBS.dat +++ b/static/data/abs/water_TBE_CBS.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.70 93.4 0.054 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.47 93.6 _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 93.6 0.100 false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.33 98.1 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.30 98.0 _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.59 98.2 _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.70 93.4 0.054 false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.47 93.6 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 93.6 0.100 false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.33 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.30 98.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.59 98.2 _ false diff --git a/static/data/abs/water_exFCI_aug-cc-pVDZ.dat b/static/data/abs/water_exFCI_aug-cc-pVDZ.dat index 9d0811d2..dab79a6d 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/water_exFCI_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.53 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.14 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.14 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.49 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.53 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.14 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.14 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.49 _ _ false diff --git a/static/data/abs/water_exFCI_aug-cc-pVQZ.dat b/static/data/abs/water_exFCI_aug-cc-pVQZ.dat index 7c68f14c..67a66104 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/water_exFCI_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.68 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.46 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.02 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.30 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.58 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.68 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.46 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.02 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.30 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.58 _ _ false diff --git a/static/data/abs/water_exFCI_aug-cc-pVTZ.dat b/static/data/abs/water_exFCI_aug-cc-pVTZ.dat index 466d5d5c..0bdb76da 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/water_exFCI_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.62 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.41 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.99 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.25 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.24 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.54 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.62 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.41 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.99 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.25 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.24 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.54 _ _ false diff --git a/static/data/abs/water_exp.dat b/static/data/abs/water_exp.dat index 241d3c01..b31dd9f0 100644 --- a/static/data/abs/water_exp.dat +++ b/static/data/abs/water_exp.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.41 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.20 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.67 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.20 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 8.90 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.46 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.20 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.67 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.20 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 8.90 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.46 _ _ false diff --git a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat index fb0c71fe..6f3997f0 100644 --- a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false diff --git a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat index a8432e8c..dadc4eef 100644 --- a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false diff --git a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat index e86e2648..bb9a11a7 100644 --- a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat index fbb3f811..3765df2c 100644 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.92 _ _ false diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat index 9b473b03..b48091b8 100644 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat index 1b62991f..6c8f9978 100644 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.64 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat index 3416ef6a..c6b74fc8 100644 --- a/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat index 8baf36fb..8a5acd17 100644 --- a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat index afdb0127..190f4728 100644 --- a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat index 456db617..b6e64978 100644 --- a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 83226591..2a3687c4 100644 --- a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CC3_6-31+G(d).dat b/static/data/fluo/acetylene_CC3_6-31+G(d).dat index cef78931..5183068f 100644 --- a/static/data/fluo/acetylene_CC3_6-31+G(d).dat +++ b/static/data/fluo/acetylene_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat index f1a71bc5..53654b3f 100644 --- a/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.92 _ _ false diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat index 813be2a4..855766ae 100644 --- a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat index 001f9799..a8a1f917 100644 --- a/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat index 0f1b8b8d..9133d7ed 100644 --- a/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat b/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat index 3c56777a..80fc442c 100644 --- a/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false diff --git a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat index ddb56b16..5df4fb23 100644 --- a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.93 _ _ false diff --git a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat index 1e14dece..fc49a819 100644 --- a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat b/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat index 5bd5f73e..1644c509 100644 --- a/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ false diff --git a/static/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat index 5b0aa182..0519d292 100644 --- a/static/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.72 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false diff --git a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat index 177645f5..72345491 100644 --- a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat index c6f3e5f1..636e0d5c 100644 --- a/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false diff --git a/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat index fc6a7a8b..6558cef5 100644 --- a/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false diff --git a/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat index a9c22a63..ab1da3b4 100644 --- a/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false diff --git a/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 90d1d776..6f2c4b67 100644 --- a/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.65 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.65 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat index fde72c71..f56b8150 100644 --- a/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 95.5 _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 95.5 _ false diff --git a/static/data/fluo/acetylene_TBE_CBS.dat b/static/data/fluo/acetylene_TBE_CBS.dat index 837cc9f3..0b8f5b49 100644 --- a/static/data/fluo/acetylene_TBE_CBS.dat +++ b/static/data/fluo/acetylene_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 95.6 _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 95.5 _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 95.6 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 95.5 _ false diff --git a/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat index cbc7072b..38b75dfc 100644 --- a/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.71 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.93 _ _ false diff --git a/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat index a8b34260..ac7dd3d5 100644 --- a/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.64 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index 9f2e039c..63589212 100644 --- a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.63 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat index ff8b6464..b6e30d70 100644 --- a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat index 086eb9a1..6726ef91 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat index c88c7a73..f12bc456 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat index d640dc4a..af4ddf9b 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat index d397d5dd..2ee47353 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat index 5e0ef538..820d0bcf 100644 --- a/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat index 39b607be..20d0b123 100644 --- a/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat index 56ef7831..83d903af 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat index 91f456fe..33f6c5d0 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat index 9a62e1d9..8af7c006 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat index 98864373..fa6bf057 100644 --- a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat index de29254f..8be08b5b 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat index 010b999e..de5e6fb6 100644 --- a/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat index fd49ea4d..ec78bfaa 100644 --- a/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat index 78292ab8..067e7ebd 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.72 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.72 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat index b0dd8d8b..1b577e9c 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.62 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat index d3b49f00..34a56133 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.56 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.56 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat index 4a123b11..5adec14b 100644 --- a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat index 8aa4037f..b42a6ac6 100644 --- a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat index b460d569..0335ffe4 100644 --- a/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.67 _ _ false diff --git a/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat index 362712ed..23ed7e40 100644 --- a/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.59 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.59 _ _ false diff --git a/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat index 27764259..f974815b 100644 --- a/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.50 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} _ 3.50 _ _ false diff --git a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index e53bb68e..ad76e623 100644 --- a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/static/data/fluo/cyanoacetylene_TBE(FC).dat b/static/data/fluo/cyanoacetylene_TBE(FC).dat index c7cf003f..5bb2f170 100644 --- a/static/data/fluo/cyanoacetylene_TBE(FC).dat +++ b/static/data/fluo/cyanoacetylene_TBE(FC).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/static/data/fluo/cyanoacetylene_TBE.dat b/static/data/fluo/cyanoacetylene_TBE.dat index 75f418f6..da88dba2 100644 --- a/static/data/fluo/cyanoacetylene_TBE.dat +++ b/static/data/fluo/cyanoacetylene_TBE.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat index 93a79236..25f885f1 100644 --- a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.39 _ _ false diff --git a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat index 46a51929..0e4b798e 100644 --- a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat b/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat index cdf65e3f..69078249 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.27 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.27 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat index 40840bcd..966cb79f 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.04 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.04 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat index d0b19142..b0b5714e 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.19 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.19 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat index 5a263733..3ed34a87 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat index 2601f7de..ee50b14a 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.06 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.06 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat index 75646bbe..adefc2c7 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat index 89513297..b2823024 100644 --- a/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat index d3dad41b..a7bd0e0f 100644 --- a/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_6-31+G(d).dat b/static/data/fluo/cyanogen_CC3_6-31+G(d).dat index 7a4c2bfb..77c7dd1e 100644 --- a/static/data/fluo/cyanogen_CC3_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.27 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.27 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat index 894178ae..487a4299 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat index fe8d3401..156b0054 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.19 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.19 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat index 1a17f705..d95b4191 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat index fd34bab4..60273564 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat index 0f4f767c..4d58f046 100644 --- a/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat index 0cb64c20..2e900e1d 100644 --- a/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat b/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat index 026572b2..8297142b 100644 --- a/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.26 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.26 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat index b49a2d6b..68158909 100644 --- a/static/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.18 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.18 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat b/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat index b0f5d9f9..cac92e8c 100644 --- a/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.28 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.28 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat index 3c37c976..3e1b19c7 100644 --- a/static/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.20 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.20 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat index 8f6ea5fd..cb466fa8 100644 --- a/static/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.07 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.07 _ _ false diff --git a/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat index 587603f1..ea2d0ccc 100644 --- a/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.13 _ _ false diff --git a/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat index 63dbdd88..234fa387 100644 --- a/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false diff --git a/static/data/fluo/cyanogen_FCI_6-31+G(d).dat b/static/data/fluo/cyanogen_FCI_6-31+G(d).dat index be90ff9d..a60327c5 100644 --- a/static/data/fluo/cyanogen_FCI_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_FCI_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.31 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.31 _ _ false diff --git a/static/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat index bd3fbbd6..91588710 100644 --- a/static/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.26 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.26 _ _ false diff --git a/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat index 41946866..7e2fcd4a 100644 --- a/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/fluo/cyanogen_TBE(FC).dat b/static/data/fluo/cyanogen_TBE(FC).dat index d1f397b6..e2daae47 100644 --- a/static/data/fluo/cyanogen_TBE(FC).dat +++ b/static/data/fluo/cyanogen_TBE(FC).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 93.4 _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 93.4 _ false diff --git a/static/data/fluo/cyanogen_TBE.dat b/static/data/fluo/cyanogen_TBE.dat index 4a5f2b31..7a5e8e6b 100644 --- a/static/data/fluo/cyanogen_TBE.dat +++ b/static/data/fluo/cyanogen_TBE.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 93.4 _ false + 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 93.4 _ false diff --git a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat index 954a6030..1f361356 100644 --- a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat index 3de67551..ee0f284a 100644 --- a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false diff --git a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat index 1b14c5d4..b933fe6b 100644 --- a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat index 369ab537..fe6d4eca 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat index 7b24daf3..88b4bf9d 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat index e1562cb2..939b4c9e 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat index bb441930..90b8199b 100644 --- a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat index ded104a5..488d5994 100644 --- a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_6-31+G(d).dat b/static/data/fluo/diazomethane_CC3_6-31+G(d).dat index 94afdef5..9123a2a9 100644 --- a/static/data/fluo/diazomethane_CC3_6-31+G(d).dat +++ b/static/data/fluo/diazomethane_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.62 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat index 672d48ae..f2893e29 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat index b1249943..58e33bac 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat index b3ad5bd7..5077e918 100644 --- a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.73 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.73 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat index 4cb67952..0e55a47b 100644 --- a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat b/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat index 7b0e166a..24714570 100644 --- a/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.60 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat index cfafb7a0..429b67d2 100644 --- a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat index f32dae7e..f2d79ec3 100644 --- a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat index f636e132..632d1462 100644 --- a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat index fabaa08b..5b7897e3 100644 --- a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat index 68a9eb61..90368b9a 100644 --- a/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.80 _ _ false diff --git a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat index ef22202b..506e9706 100644 --- a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.88 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.88 _ _ false diff --git a/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat index 5b34c130..4120c0ed 100644 --- a/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false diff --git a/static/data/fluo/diazomethane_TBE_CBS.dat b/static/data/fluo/diazomethane_TBE_CBS.dat index e571550e..8b834062 100644 --- a/static/data/fluo/diazomethane_TBE_CBS.dat +++ b/static/data/fluo/diazomethane_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 87.4 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 87.4 _ false diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat index 97b5b75a..16ed9c92 100644 --- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.65 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.65 _ _ false diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat index 810b7420..6c1c065e 100644 --- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.71 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index e740acd1..87c31f8b 100644 --- a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index 41f1bdbd..cc75e301 100644 --- a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false diff --git a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat index dac7a9d6..315e444a 100644 --- a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 1f3e7304..7371dd6b 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 2491bbc1..14c03ebe 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat index feafe8cc..183585b0 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 2316c58a..72113739 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat index 260bf24f..2f277493 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 55c33270..8f24e6c9 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat index d44db8c9..7791d9b0 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index ce2c326a..26ed93f3 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat b/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat index d1a8c921..f31610c6 100644 --- a/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat +++ b/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat index a5fb7eb8..797dade5 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat index f6b4e4f7..91c413c0 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index fb4730e3..29c89de7 100644 --- a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 8cd9ad2b..2bb354a1 100644 --- a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat index 39d118b5..eb4612da 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat index e779e03f..11ababf8 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index 0a259816..4188ef50 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat b/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat index a7d59eec..2a214886 100644 --- a/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat index 83f9ecd7..bc4fcac6 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat index 1bf65645..336d3f8e 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat index 64c9267e..01f38828 100644 --- a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index 3578b166..14e93819 100644 --- a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 6d1e4ee1..2b664be1 100644 --- a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 52d33215..c07861f0 100644 --- a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false diff --git a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat index ce9afdaf..b1c171b4 100644 --- a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_TBE_CBS.dat b/static/data/fluo/formaldehyde_TBE_CBS.dat index ba01ae20..3ad7a99b 100644 --- a/static/data/fluo/formaldehyde_TBE_CBS.dat +++ b/static/data/fluo/formaldehyde_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat index 19b5ff39..03383e00 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat index d87874ec..dd175420 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.80 _ _ false diff --git a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat index 4efdf1c6..ea265417 100644 --- a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false diff --git a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat index 7662ce58..5903dd7e 100644 --- a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat index b8eb61cf..6424af04 100644 --- a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat index 063ae18c..543c9931 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat index e0250a5f..42637329 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat index 9d3fae71..7897b958 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat index ad8667f7..386e0b8d 100644 --- a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat index 5158a482..b690088c 100644 --- a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3_6-31+G(d).dat b/static/data/fluo/ketene_CC3_6-31+G(d).dat index a7a2f91d..b145c28f 100644 --- a/static/data/fluo/ketene_CC3_6-31+G(d).dat +++ b/static/data/fluo/ketene_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat index 98e8eb60..a31e919e 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat index cf0b8ee8..fc24fb40 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat index a5492b9f..31734cb2 100644 --- a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat index 118b47f9..b19fcc33 100644 --- a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_6-31+G(d).dat b/static/data/fluo/ketene_CCSDT_6-31+G(d).dat index feb6abc7..d50f62a3 100644 --- a/static/data/fluo/ketene_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/ketene_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat index c66b652f..53c8cb14 100644 --- a/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.99 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.99 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat index 6abdcb55..13880c18 100644 --- a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat index 0b2adb99..39b174e1 100644 --- a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.13 _ _ false diff --git a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat index de6d2b4c..c21ef138 100644 --- a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.28 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.28 _ _ false diff --git a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat index 903b9048..605285fe 100644 --- a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.20 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.20 _ _ false diff --git a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat index da11855b..57a5694b 100644 --- a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat index 0fd2ee11..78aa81f3 100644 --- a/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false diff --git a/static/data/fluo/ketene_TBE_CBS.dat b/static/data/fluo/ketene_TBE_CBS.dat index 6d79c965..a16461e1 100644 --- a/static/data/fluo/ketene_TBE_CBS.dat +++ b/static/data/fluo/ketene_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat index 91bb5e74..fb4e459b 100644 --- a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.96 _ _ false diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat index 28ec1a74..81c0369c 100644 --- a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index 5393229b..30931404 100644 --- a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index 9b2fe9de..8f40c080 100644 --- a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.40 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.40 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat index e2f42a36..f637792c 100644 --- a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index eb3b547c..7dd926f7 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index f3334355..72c5c202 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index 7c2c21f0..8f84fc9c 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index bf1fd7ca..e8546da4 100644 --- a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.66 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.66 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat b/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat index 6fe69480..cdc36113 100644 --- a/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat +++ b/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat index 6079f5d3..3613e6b9 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat index a2729b28..5413d605 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat index ead0bb69..ccb49509 100644 --- a/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index 7cdc452a..6488508a 100644 --- a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat b/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat index ddcbfd4f..2ad10396 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat index 245748ce..29a474e0 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index e0c7ffda..6c4853a2 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat index 517fdb08..4700a15b 100644 --- a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index 81109c28..477c5c1e 100644 --- a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false diff --git a/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat index 3d07d2b6..ea685974 100644 --- a/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat index 77a29dab..a95294b6 100644 --- a/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.49 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.49 _ _ false diff --git a/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat index 37c27fd8..2cd90d64 100644 --- a/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 92.7 _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 92.7 _ false diff --git a/static/data/fluo/nitrosomethane_TBE_CBS.dat b/static/data/fluo/nitrosomethane_TBE_CBS.dat index 83d8c447..6bd9915c 100644 --- a/static/data/fluo/nitrosomethane_TBE_CBS.dat +++ b/static/data/fluo/nitrosomethane_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 92.7 _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 92.7 _ false diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat index 94ef68a1..750db268 100644 --- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat index a3dd7a47..4980fcd4 100644 --- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.7 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.7 _ _ false diff --git a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat index bb76c8da..b7e45b14 100644 --- a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat index 2891b30f..edcb0018 100644 --- a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat index fbfdbba4..b9d216ca 100644 --- a/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.09 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat index ae3999a4..eb7d39b7 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat index eb873d28..894500d8 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 5937fd9f..2a327c08 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 836a0205..b33b5908 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat index bbbbc7ed..f5d32ee8 100644 --- a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 1f05aeff..a35306c8 100644 --- a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 1786ca2e..2c66a507 100644 --- a/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat b/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat index 3ad54736..dba51d0b 100644 --- a/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat +++ b/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.99 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.99 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat index 0a611572..2f5c6ccb 100644 --- a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat index b5120e68..60f40bf9 100644 --- a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index b6adfc9f..989e447b 100644 --- a/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 80586af8..10e1cc30 100644 --- a/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat index b16b4876..4c361247 100644 --- a/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat index 894a4d65..17053938 100644 --- a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat index 947feab4..d407139a 100644 --- a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat b/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat index 8cc4fa57..00652ce1 100644 --- a/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat index 24f3abaa..52ffd745 100644 --- a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat index 53025def..9ea3a609 100644 --- a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat index c4eb492f..9c663753 100644 --- a/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat index d64ebe11..f1ee3307 100644 --- a/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index a88181c2..2680937d 100644 --- a/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 0d107505..afdbd1e6 100644 --- a/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 99df6c9a..4cc7afb1 100644 --- a/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 87.2 _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 87.2 _ false diff --git a/static/data/fluo/thioformaldehyde_TBE_CBS.dat b/static/data/fluo/thioformaldehyde_TBE_CBS.dat index f50e8010..b4e5126c 100644 --- a/static/data/fluo/thioformaldehyde_TBE_CBS.dat +++ b/static/data/fluo/thioformaldehyde_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 87.2 _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 87.2 _ false diff --git a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat index fe2b27a9..6a1f8782 100644 --- a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat index 09c8209a..065755c7 100644 --- a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false diff --git a/tools/lib/data.py b/tools/lib/data.py index 3d9c38cf..76b46473 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -254,7 +254,7 @@ class dataFileBase(object): ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_{:5s} %T1 f is unsafe\n""".format(self.GetFileType().name.lower())) for ex in self.excitations: - mystr=" {:7s} {:6s} {:9s} {:7s} {:5s} {:12s} {:39s} {:13s} {:14s} {:13s}{}\n".format( + mystr=" {:7s} {:5s} {:10s} {:7s} {:5s} {:12s} {:39s} {:13s} {:14s} {:13s}{}\n".format( str(ex.initial.number), str(ex.initial.multiplicity), ex.initial.symetry,