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 bfb0b5ce..aeae1cd5 100644 --- a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ 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 b9f985f1..2559530a 100644 --- a/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ 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 54539e40..2cf691ef 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_2 (n \rightarrow 3p) 7.83 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.81 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.87 _ _ 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 4fbaa412..4a100e2a 100644 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_2 (n \rightarrow 3p) 7.37 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.56 _ _ 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 1ddc6abe..581df4a1 100644 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_2 (n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.52 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.60 _ _ 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 f0cb1535..96950526 100644 --- a/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_2 (n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.59 _ _ 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 57234ab5..73a7e486 100644 --- a/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_2 (n \rightarrow 3p) 7.49 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.53 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.61 _ _ 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 2c649b56..0c631b03 100644 --- a/static/data/abs/acetone_CC3_6-31+G(d).dat +++ b/static/data/abs/acetone_CC3_6-31+G(d).dat @@ -10,8 +10,8 @@ # 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 1 1 A_2 (n \rightarrow 3p) 7.83 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.81 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.87 _ _ 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 042236d4..f1f3d067 100644 --- a/static/data/abs/acetone_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acetone_CC3_aug-cc-pVDZ.dat @@ -10,8 +10,8 @@ # 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 1 1 A_2 (n \rightarrow 3p) 7.37 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.56 _ _ 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 4ae65375..35a9fb54 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 (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 1 1 A_2 (n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 1 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 (\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 9a8d1ce1..33972946 100644 --- a/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,6 +10,6 @@ # 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 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.61 _ _ 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 b72f1ade..5e5dc61e 100644 --- a/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,6 +10,6 @@ # 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 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.65 _ _ 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 693cf3ba..69ebfd2c 100644 --- a/static/data/abs/acetone_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/acetone_CCSDTQ_6-31+G(d).dat @@ -10,6 +10,6 @@ # 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 1 1 A_2 (n \rightarrow 3p) 7.87 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.84 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.91 _ _ 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 36c80b03..e0ce2f37 100644 --- a/static/data/abs/acetone_CCSDT_6-31+G(d).dat +++ b/static/data/abs/acetone_CCSDT_6-31+G(d).dat @@ -10,8 +10,8 @@ # 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 1 1 A_2 (n \rightarrow 3p) 7.83 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.81 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.87 _ _ 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 80a146ad..4669b5d4 100644 --- a/static/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat @@ -10,8 +10,8 @@ # 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 1 1 A_2 (n \rightarrow 3p) 7.36 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.55 _ _ 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 a261fd28..5f542ce1 100644 --- a/static/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat @@ -10,6 +10,6 @@ # 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 1 1 A_2 (n \rightarrow 3p) 7.43 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.58 _ _ 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 2b58dad6..9bbe9aef 100644 --- a/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.57 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.63 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.72 _ _ 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 c1f2eab6..195611f2 100644 --- a/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.04 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.93 _ _ 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_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat index 18f399b2..a9cf5ffe 100644 --- a/static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat @@ -10,8 +10,8 @@ # 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 1 1 A_2 (n \rightarrow 3p) 7.65 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.75 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.91 _ _ 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 5abf612d..18e71f93 100644 --- a/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,6 +10,6 @@ # 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 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.68 _ _ 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 1e132f5a..6ec05c6f 100644 --- a/static/data/abs/acetone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_TBE(FC)_aug-cc-pVTZ.dat @@ -10,8 +10,8 @@ # 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 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 90.9 _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 90.6 0.004 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 91.2 0.029 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 ed72c434..70f70e05 100644 --- a/static/data/abs/acetone_TBE_CBS.dat +++ b/static/data/abs/acetone_TBE_CBS.dat @@ -10,8 +10,8 @@ # 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 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.44 90.9 _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 90.6 0.004 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.63 91.2 0.029 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_TBE_aug-cc-pVTZ.dat b/static/data/abs/acetone_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index e019217b..00000000 --- a/static/data/abs/acetone_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Acetone -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 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 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/static/data/abs/acetone_exp.dat b/static/data/abs/acetone_exp.dat index a856fd79..81d93a6f 100644 --- a/static/data/abs/acetone_exp.dat +++ b/static/data/abs/acetone_exp.dat @@ -10,7 +10,7 @@ # 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 1 1 A_2 (n \rightarrow 3p) 7.36 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.41 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.45 _ _ 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/acrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat index 098ac490..68e3fb25 100644 --- a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 4768eddb..0cf70c6b 100644 --- a/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 01dc638d..4f303adf 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 @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 a1cabb20..625cd42a 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 df9c42e9..e619d710 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 2ac02912..bb1cd7c8 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 bd7923ca..9961e673 100644 --- a/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 055a58aa..aa2e4d83 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 1 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 e8074c7c..fac62405 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 1 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 2a738ca6..f277a214 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} (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 1 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} (\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 9bd5a8f2..92982751 100644 --- a/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 0249c7d9..8c19ef35 100644 --- a/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 6ab524b6..90c7d72b 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 1 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 aa188e29..19030cfa 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 1 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 f13d0beb..7349eb02 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 370a1137..85a3c8e6 100644 --- a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 a439d5d7..fb5c7a77 100644 --- a/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat @@ -2,16 +2,16 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 7a6406c7..d10a116e 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 10071fdf..db3cd6e5 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 1 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 567a3b43..572d1780 100644 --- a/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,15 +2,15 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 f9e9258d..1dac69bb 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 1 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 f226365b..458262d4 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 1 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_TBE_aug-cc-pVTZ.dat b/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index b03261ab..00000000 --- a/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Acrolein -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %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) 6.69 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.72 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.08 _ _ 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) 3.94 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.54 _ _ false diff --git a/static/data/abs/acrolein_exp.dat b/static/data/abs/acrolein_exp.dat index e458a7d5..dabf6b23 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 1 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/benzene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat index 6662ab53..d8f45c43 100644 --- a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat index 57411ef2..495640c0 100644 --- a/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 dbdcc75e..fcc29b14 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 e9fcc8a0..a84d84ce 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,8 +2,9 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true +,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## 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 cd46eff2..95878a86 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 52361751..4db99898 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat index 507c7e2e..31d326a3 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} (\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} (\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 74dd78e3..99ca5fa9 100644 --- a/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 87ebae21..670134c4 100644 --- a/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat index b4f9c033..95df9ff2 100644 --- a/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 6a074eaa..aac70e19 100644 --- a/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 98e3522b..509b22e8 100644 --- a/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_TBE_aug-cc-pVTZ.dat b/static/data/abs/benzene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 065753bb..00000000 --- a/static/data/abs/benzene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Benzene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %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 _ _ 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) 7.08 _ _ 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) 4.16 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ 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 a323cb30..4c19cec1 100644 --- a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 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 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ 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 17b2282a..12dfa095 100644 --- a/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 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 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ 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 0a8b9c94..694781a4 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 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 1 1 B_u (\pi \rightarrow 3p) 7.98 _ _ 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 4008f4cd..61227066 100644 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 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 1 1 B_u (\pi \rightarrow 3p) 7.86 _ _ 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 4f2124ff..0bcf0e22 100644 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 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 1 1 B_u (\pi \rightarrow 3p) 7.54 _ _ 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 307de166..4a333863 100644 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 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 1 1 B_u (\pi \rightarrow 3p) 7.68 _ _ 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 e4c55cce..aa4e944d 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 7997160e..457c20d5 100644 --- a/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 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 1 1 B_u (\pi \rightarrow 3p) 7.55 _ _ 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 b40bbdd4..d6e90fb7 100644 --- a/static/data/abs/butadiene_CC3_6-31+G(d).dat +++ b/static/data/abs/butadiene_CC3_6-31+G(d).dat @@ -13,7 +13,7 @@ 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 1 1 B_u (\pi \rightarrow 3p) 7.98 _ _ 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 c5aff3a2..6646faac 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat @@ -13,7 +13,7 @@ 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 1 1 B_u (\pi \rightarrow 3p) 7.86 _ _ 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 07c3a79f..67e9b456 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 (\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 1 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 (\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 69de39c6..7f7521a8 100644 --- a/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,4 +13,4 @@ 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 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ 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 2c66dd2f..0fe320e8 100644 --- a/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 ba313dbd..55d4b0c6 100644 --- a/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat @@ -13,4 +13,4 @@ 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 1 1 B_u (\pi \rightarrow 3p) 7.98 _ _ 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 f3247be2..943e9c3c 100644 --- a/static/data/abs/butadiene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/butadiene_CCSDT_6-31+G(d).dat @@ -13,7 +13,7 @@ 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 1 1 B_u (\pi \rightarrow 3p) 8.00 _ _ 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 8cda817f..a4d6fcb9 100644 --- a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat @@ -13,7 +13,7 @@ 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 1 1 B_u (\pi \rightarrow 3p) 7.87 _ _ 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_CCSD_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat index 9041274b..a8524e06 100644 --- a/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 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 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ 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 0edc3547..0a2b160c 100644 --- a/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 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 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.71 _ _ 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_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat index cdeb1988..df9c6a19 100644 --- a/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 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 1 1 B_u (\pi \rightarrow 3p) 7.45 _ _ 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 938f95dc..d09ea711 100644 --- a/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -12,7 +12,7 @@ 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 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ 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 02e54df5..15d2b762 100644 --- a/static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 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 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 93.8 0.055 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 62f46a61..db5205b7 100644 --- a/static/data/abs/butadiene_TBE_CBS.dat +++ b/static/data/abs/butadiene_TBE_CBS.dat @@ -13,7 +13,7 @@ 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 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.54 93.8 0.055 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_TBE_aug-cc-pVTZ.dat b/static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index d11aaad6..00000000 --- a/static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Butadiene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %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) 6.50 _ _ 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 1 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) 6.29 _ _ false diff --git a/static/data/abs/butadiene_exp.dat b/static/data/abs/butadiene_exp.dat index a2130eb9..e81dbb54 100644 --- a/static/data/abs/butadiene_exp.dat +++ b/static/data/abs/butadiene_exp.dat @@ -12,6 +12,6 @@ 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 1 1 B_u (\pi \rightarrow 3p) 7.07 _ _ 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/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index e39ee12d..19376c67 100644 --- a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat index 8b1be59e..026d7dc2 100644 --- a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat index 79e70117..bca6b5e7 100644 --- a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat index 972d645b..7126ae98 100644 --- a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 8ff9c8e5..a88e5e3b 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 35afd75b..b201a83e 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pV5Z -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 57ada91a..641a0e3f 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 83fe2caa..782ce408 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 cb7903ff..a105ea7a 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 57de72c6..96471766 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 a8f33626..971be423 100644 --- a/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 71c638ab..5d659696 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat index db34815f..cad3c9a5 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^- _ 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^- (\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 89201055..dde7c6fb 100644 --- a/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 873cfebc..093ff675 100644 --- a/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat index 86e2c97a..4a99d03b 100644 --- a/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 0262020b..85763eb5 100644 --- a/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat index 49ad363c..eebe3959 100644 --- a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat index d320988b..898bdaa0 100644 --- a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat index 0faa9f0d..7400cd09 100644 --- a/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat index 660c1397..2c2de4b6 100644 --- a/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 1dae3927..5e28e325 100644 --- a/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index f462c192..00000000 --- a/static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (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) 6.07 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ 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 fed37414..fc78913f 100644 --- a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 f920bc65..4ca39e40 100644 --- a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 67b19ee1..fdb93e76 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 @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 481efc38..2346bdcf 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 5bf0fc12..48c1c70b 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 c8efba01..4a307693 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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\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 7fb20934..31f5441e 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 @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 3b411a85..4636762d 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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\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 ca78ce5a..c9732327 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 1 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 fa6bcf04..5a6fb01e 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 1 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 93724b02..b564ca32 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} (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 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} (\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 04b0e214..abb375df 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 f49de46c..277c629a 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 c621de78..e2020602 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 1 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 c5aa9d92..b4283a63 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 1 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 ee130cdb..52524eb7 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 1 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 3c522e16..85bdfc3d 100644 --- a/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 0259e59c..82567644 100644 --- a/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 2f420fa5..b3a9a494 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 1 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 a67ab894..356fecd5 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 1 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 ce15c05f..f9fa56b3 100644 --- a/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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\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 808ac829..f53cdbd1 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 1 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 95baddc0..e9770f9e 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 1 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_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 33609451..00000000 --- a/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Cyanoformaldehyde -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %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 _ _ false - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ 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_exp.dat b/static/data/abs/cyanoformaldehyde_exp.dat index d08d6203..8b6b7925 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 c8a0bad0..6d5c1f9b 100644 --- a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CASPT2(8,8)_6-31+G(d).dat b/static/data/abs/cyanogen_CASPT2(8,8)_6-31+G(d).dat index a9b564c7..7f541d0a 100644 --- a/static/data/abs/cyanogen_CASPT2(8,8)_6-31+G(d).dat +++ b/static/data/abs/cyanogen_CASPT2(8,8)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2(8,8),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat index 644b7706..818140f9 100644 --- a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVQZ.dat index 863664da..ba76d9a6 100644 --- a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat index a2ea81b6..198e9170 100644 --- a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat index 4c488005..636514e7 100644 --- a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 cd5bc5dd..4cb1b229 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 914df17a..416467ed 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pV5Z -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 8d78272d..fd0c5a8b 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 acd9d887..4c2b3ff4 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 8ef1f6ec..1d25d15a 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 d5e46b39..e530f5dc 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 d5de570d..c457e4b5 100644 --- a/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 1d9ec229..27d771af 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat index 80cf8a5a..7afaaccb 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^- _ 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^- (\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 9238246a..7054955d 100644 --- a/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 b78881eb..9e32b1fc 100644 --- a/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat index 7b4be781..0e214534 100644 --- a/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 f969ad27..93261554 100644 --- a/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_NEVPT2_aug-cc-pVTZ.dat deleted file mode 100644 index d9997f5f..00000000 --- a/static/data/abs/cyanogen_NEVPT2_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : MOLPRO -# method : NEVPT2,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (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^- _ 6.32 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.66 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.88 _ _ false diff --git a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_6-31+G(d).dat b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_6-31+G(d).dat index 25219557..1cd2913b 100644 --- a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_6-31+G(d).dat +++ b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat index 350f203f..a38d0f71 100644 --- a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVQZ.dat index 3c7302dc..2f9de7af 100644 --- a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat index ddf82fc9..26a4bfa7 100644 --- a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_6-31+G(d).dat b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_6-31+G(d).dat index 2e989758..d24bc664 100644 --- a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_6-31+G(d).dat +++ b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat index 0857fac2..20b1e3e1 100644 --- a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVQZ.dat index 867c6868..801adcda 100644 --- a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat index 8917659b..ac3d5382 100644 --- a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 9457fafe..1f17d0bb 100644 --- a/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 8c4c964f..00000000 --- a/static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (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) 4.91 _ _ false diff --git a/static/data/abs/cyclopentadiene_6-31+G(d)_CC3(FC).dat b/static/data/abs/cyclopentadiene_6-31+G(d)_CC3(FC).dat new file mode 100644 index 00000000..7960d265 --- /dev/null +++ b/static/data/abs/cyclopentadiene_6-31+G(d)_CC3(FC).dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : 6-31+G(d),CC3(FC) +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %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 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 cfdef2e5..948c9f37 100644 --- a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.48 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.91 _ _ 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 diff --git a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat index 67fe799c..dbe8f1a4 100644 --- a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.30 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ 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 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 539f7345..09c1e257 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ 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 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 fec19d9a..fe93e8f2 100644 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ 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 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 5210653f..0e9c15b6 100644 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ 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 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 5e8c63b2..881f9e2d 100644 --- a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 A_2 (\pi \rightarrow 3p) 6.45 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ 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 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 3b4adca7..194c4837 100644 --- a/static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat +++ b/static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat @@ -11,9 +11,9 @@ 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 1 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ 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 diff --git a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat index c3d54a36..133eb494 100644 --- a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat @@ -11,9 +11,9 @@ 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 1 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ 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 diff --git a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat index d3846706..29c58502 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 (\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 1 1 A_2 (\pi \rightarrow 3p) 6.45 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 1 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 (\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 371bb3ca..7df8a307 100644 --- a/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ 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 b23e14c3..620ce79c 100644 --- a/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ 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 ba56a7d0..84e5d014 100644 --- a/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat @@ -11,9 +11,9 @@ 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 1 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.07 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ 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 diff --git a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat index 9caf4340..ac13ec14 100644 --- a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat @@ -11,9 +11,9 @@ 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 1 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ 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 diff --git a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat index 0f2e08a5..a46c91d3 100644 --- a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat @@ -11,6 +11,6 @@ 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 1 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.52 _ _ 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 46912834..34dcda58 100644 --- a/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ 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 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 667285af..0ff7c1ee 100644 --- a/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.37 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.50 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ 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 diff --git a/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat index f206f5d5..792979a1 100644 --- a/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat @@ -11,9 +11,9 @@ 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 1 1 A_2 (\pi \rightarrow 3p) 6.59 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.60 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.75 _ _ 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 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 6b33205c..c5b43dab 100644 --- a/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,8 +11,8 @@ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.60 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ 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 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 ef618729..94f05677 100644 --- a/static/data/abs/cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat @@ -11,9 +11,9 @@ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 93.8 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 94.2 0.046 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 78.9 0.001 true + 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 diff --git a/static/data/abs/cyclopentadiene_TBE_CBS.dat b/static/data/abs/cyclopentadiene_TBE_CBS.dat index a7003fae..527a7702 100644 --- a/static/data/abs/cyclopentadiene_TBE_CBS.dat +++ b/static/data/abs/cyclopentadiene_TBE_CBS.dat @@ -11,10 +11,10 @@ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.47 93.8 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.55 94.2 0.046 false - 1 1 A_1 1 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) \AVQZ 98.4 _ 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_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index ec7ce1bd..00000000 --- a/static/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopentadiene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.46 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ 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_exp.dat b/static/data/abs/cyclopentadiene_exp.dat index 23bdb8bb..d81099d7 100644 --- a/static/data/abs/cyclopentadiene_exp.dat +++ b/static/data/abs/cyclopentadiene_exp.dat @@ -11,4 +11,4 @@ 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) 4.7 _ _ true + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) $>$ _ _ 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 178d8cb0..72b953f3 100644 --- a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.17 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.77 _ _ 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 diff --git a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat index d1429816..46a93636 100644 --- a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.22 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.82 _ _ 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 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 ff5cfd27..cb55fb37 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 B_2 (n \rightarrow 3s) 5.26 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.83 _ _ 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 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 392a7f52..6856de8b 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pV5Z -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 B_2 (n \rightarrow 3s) 5.40 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.95 _ _ 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 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 5396e3e8..6bee5c3d 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 B_2 (n \rightarrow 3s) 5.23 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.86 _ _ 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 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 d7686444..064ceb37 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 B_2 (n \rightarrow 3s) 5.39 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.95 _ _ 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 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 db5d46cf..e306b66c 100644 --- a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 B_2 (n \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.93 _ _ 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 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 cbe017fb..8c025026 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 B_2 (n \rightarrow 3s) 5.38 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.91 _ _ 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 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 9884a649..26c72d99 100644 --- a/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 B_2 (n \rightarrow 3s) 5.39 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.95 _ _ 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 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 2a76e8b0..fe7d541e 100644 --- a/static/data/abs/cyclopropenethione_CC3_6-31+G(d).dat +++ b/static/data/abs/cyclopropenethione_CC3_6-31+G(d).dat @@ -11,9 +11,9 @@ 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 1 1 B_2 (n \rightarrow 3s) 5.26 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.83 _ _ 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 diff --git a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat index d0c29b2e..0936a89f 100644 --- a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat @@ -11,9 +11,9 @@ 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 1 1 B_2 (n \rightarrow 3s) 5.23 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.86 _ _ 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 diff --git a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat index ec205c65..f316d6ce 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 (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 1 1 B_2 (n \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.93 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.30 _ _ 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 (\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 fbf9ba75..ca6a7d95 100644 --- a/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ 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 45478f6b..34f8687b 100644 --- a/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.38 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.97 _ _ 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 55aca30a..0c8ac19f 100644 --- a/static/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat @@ -11,6 +11,6 @@ 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 1 1 B_2 (n \rightarrow 3s) 5.27 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.83 _ _ 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 ac7206c6..10cf6198 100644 --- a/static/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat @@ -11,9 +11,9 @@ 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 1 1 B_2 (n \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.81 _ _ 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 diff --git a/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat index 7ded030e..de04de3f 100644 --- a/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat @@ -11,9 +11,9 @@ 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 1 1 B_2 (n \rightarrow 3s) 5.21 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.84 _ _ 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 diff --git a/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat index a031c442..cdfeb9f5 100644 --- a/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat @@ -11,7 +11,7 @@ 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 1 1 B_2 (n \rightarrow 3s) 5.31 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.90 _ _ 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 071d1991..23766f23 100644 --- a/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.41 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.03 _ _ 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 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 6292ed9e..a9c2ee52 100644 --- a/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ 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 diff --git a/static/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat index f5c0e7ca..69d3cbb0 100644 --- a/static/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat @@ -11,9 +11,9 @@ 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 1 1 B_2 (n \rightarrow 3s) 5.35 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.99 _ _ 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 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 2f8ff8f0..9a1d1612 100644 --- a/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,15 +2,15 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.45 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.05 _ _ 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 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 5556548a..fd9835c6 100644 --- a/static/data/abs/cyclopropenethione_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_TBE(FC)_aug-cc-pVTZ.dat @@ -11,9 +11,9 @@ 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 91.8 0.048 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 89.0 0.228 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.92 91.3 0.084 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 diff --git a/static/data/abs/cyclopropenethione_TBE_CBS.dat b/static/data/abs/cyclopropenethione_TBE_CBS.dat index c551aee9..68a75458 100644 --- a/static/data/abs/cyclopropenethione_TBE_CBS.dat +++ b/static/data/abs/cyclopropenethione_TBE_CBS.dat @@ -11,9 +11,9 @@ 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.40 91.8 0.048 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 89.0 0.228 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.94 91.3 0.084 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 diff --git a/static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index ffb62775..00000000 --- a/static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Cyclopropenethione -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 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 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.92 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.28 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 _ _ 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 d94cef64..d3b0c53a 100644 --- a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 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 1 1 B_2 _ 6.33 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.43 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.10 _ _ 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 diff --git a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat index 643eefb9..67e24c2f 100644 --- a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 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 1 1 B_2 _ 6.46 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.56 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.47 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ 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 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 e6946407..ddcfc89f 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 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 1 1 B_2 (\pi \rightarrow \pi^\star) 6.70 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.92 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ 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 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 e92e9c1b..ab4b2ea0 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pV5Z -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 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 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ 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 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 c06ac588..45039459 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 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 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ 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 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 1fb6d049..b955ea9a 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 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 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.05 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ 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 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 21fe6376..2abf287c 100644 --- a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 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 1 1 B_2 (\pi \rightarrow \pi^\star) 6.54 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.96 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ 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 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 34e9942c..bfeb2b29 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 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 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.96 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.03 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.22 _ _ 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 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 f3c5e000..381d1b78 100644 --- a/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 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 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ 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 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 4d1fc71a..14fefb63 100644 --- a/static/data/abs/cyclopropenone_CC3_6-31+G(d).dat +++ b/static/data/abs/cyclopropenone_CC3_6-31+G(d).dat @@ -11,10 +11,10 @@ 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 1 1 B_2 _ 6.70 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.92 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ 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 diff --git a/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat index 18b86ecf..41ee0e6d 100644 --- a/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat @@ -11,10 +11,10 @@ 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 1 1 B_2 _ 6.56 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ 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 diff --git a/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat index 967fbe58..d5460724 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 (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 1 1 B_2 _ 6.54 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.96 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 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 (\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 ed1a50e2..59df91f7 100644 --- a/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,7 +11,7 @@ 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 1 1 B_2 _ 6.59 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.29 _ _ 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 d97824a6..454e5032 100644 --- a/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,5 +11,5 @@ 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 1 1 B_2 _ 6.61 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.06 _ _ 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 bbd617e5..6de57a07 100644 --- a/static/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat @@ -11,7 +11,7 @@ 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 1 1 B_2 _ 6.68 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.94 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.03 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ 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 1ed60dd5..92178891 100644 --- a/static/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat @@ -11,10 +11,10 @@ 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 1 1 B_2 _ 6.67 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.91 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.49 _ _ 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 diff --git a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat index 882373d3..e653ecf3 100644 --- a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat @@ -11,10 +11,10 @@ 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 1 1 B_2 _ 6.54 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.86 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.29 _ _ 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 diff --git a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat index 135fc79e..fa95cf1c 100644 --- a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat @@ -11,10 +11,10 @@ 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 1 1 B_2 _ 6.53 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.95 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ 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 diff --git a/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat index 51ec40fa..acac62d2 100644 --- a/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 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 1 1 B_2 _ 6.82 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.12 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.35 _ _ 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 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 3a96be3a..6941d631 100644 --- a/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,10 +11,10 @@ 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 1 1 B_2 _ 6.60 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.48 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.54 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.22 _ _ 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 diff --git a/static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat index 95dd6e2d..21c73c3e 100644 --- a/static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat @@ -11,10 +11,10 @@ 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 1 1 B_2 _ 6.82 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.07 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.28 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.19 _ _ 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 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 8b3a378d..ecced431 100644 --- a/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.07 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.19 _ _ 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 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 2325950a..19b53e83 100644 --- a/static/data/abs/cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat @@ -11,10 +11,10 @@ 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 1 1 B_2 _ 6.54 86.5 0.047 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 91.1 0.018 false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 91.2 0.003 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 90.8 0.320 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 diff --git a/static/data/abs/cyclopropenone_TBE_CBS.dat b/static/data/abs/cyclopropenone_TBE_CBS.dat index d1bffd44..092c51fd 100644 --- a/static/data/abs/cyclopropenone_TBE_CBS.dat +++ b/static/data/abs/cyclopropenone_TBE_CBS.dat @@ -11,10 +11,10 @@ 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 1 1 B_2 _ 6.56 86.5 0.047 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.01 91.1 0.018 false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.08 91.2 0.003 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.26 90.8 0.320 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 diff --git a/static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 515b52da..00000000 --- a/static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Cyclopropenone -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %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 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.34 _ _ false - 1 1 A_1 1 1 B_2 _ 6.54 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 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) 3.93 _ _ 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) 5.35 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.79 _ _ false diff --git a/static/data/abs/cyclopropenone_exp.dat b/static/data/abs/cyclopropenone_exp.dat index ff638544..932ea835 100644 --- a/static/data/abs/cyclopropenone_exp.dat +++ b/static/data/abs/cyclopropenone_exp.dat @@ -11,6 +11,6 @@ 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 1 1 B_2 _ 6.1 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.88 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) $\sim$ _ _ 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 edc9f7e5..aca8fcfa 100644 --- a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat index 6ce2dfea..f64a39f3 100644 --- a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat index 80a2e9af..d465cb8d 100644 --- a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat index d741a979..4532fd20 100644 --- a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 e55398d2..e6d9dab0 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 a347a4b9..b7271238 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pV5Z -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 6c6dc4e2..8f642ee6 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 7d36e2b9..a5df16fe 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 87b32483..db3f2635 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 5eca7737..8664e206 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 a0ffb18c..ee53456d 100644 --- a/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 55307bbd..94f91dec 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat index 5f0e384f..49a3140e 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^- _ 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^- (\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 8ddf701a..3617cdc1 100644 --- a/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 ae7cdd2d..a065cff5 100644 --- a/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat index 65dd46de..321b76b4 100644 --- a/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 02db203c..f49295b0 100644 --- a/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat index f7b3940a..24badd96 100644 --- a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat index 036bc7e3..cb216a2a 100644 --- a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat index 7671cf6c..70d57028 100644 --- a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat index 8993156d..afd177da 100644 --- a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 c67c3c26..68afc402 100644 --- a/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 07260d0c..00000000 --- a/static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Diacetylene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (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 _ _ 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) 4.10 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 _ _ false 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 6de3ce2e..eb492f1a 100644 --- a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ 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 diff --git a/static/data/abs/furan_CC2_aug-cc-pVTZ.dat b/static/data/abs/furan_CC2_aug-cc-pVTZ.dat index 10134198..a186fc9c 100644 --- a/static/data/abs/furan_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ 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 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 cafcf24f..c8fb3ff0 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ 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 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 cbc2a281..1c041a3b 100644 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ 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 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 16cd978f..ad5bf76e 100644 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.13 _ _ 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 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 94e32e08..75ff552f 100644 --- a/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.23 _ _ 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 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 80f1e7fa..569535b6 100644 --- a/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.14 _ _ 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 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 38b2f4b3..bdeed340 100644 --- a/static/data/abs/furan_CC3_6-31+G(d).dat +++ b/static/data/abs/furan_CC3_6-31+G(d).dat @@ -10,10 +10,10 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ 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 diff --git a/static/data/abs/furan_CC3_aug-cc-pVDZ.dat b/static/data/abs/furan_CC3_aug-cc-pVDZ.dat index 32e1ff6c..10bf29c9 100644 --- a/static/data/abs/furan_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/furan_CC3_aug-cc-pVDZ.dat @@ -10,10 +10,10 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ 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 diff --git a/static/data/abs/furan_CC3_aug-cc-pVTZ.dat b/static/data/abs/furan_CC3_aug-cc-pVTZ.dat index ce174a21..944c3708 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 (\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 1 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 1 1 A_2 (\pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 1 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 (\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 72533876..13380a25 100644 --- a/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,7 +10,7 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.68 _ _ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ 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 e48edb51..59e9f7a5 100644 --- a/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,6 +10,6 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ 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 5215064f..0b23fd0e 100644 --- a/static/data/abs/furan_CCSDT_6-31+G(d).dat +++ b/static/data/abs/furan_CCSDT_6-31+G(d).dat @@ -10,10 +10,10 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.54 _ _ 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 diff --git a/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat index ebca2219..4e06500b 100644 --- a/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat @@ -10,10 +10,10 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.74 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.40 _ _ 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 diff --git a/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat index ef5f54f3..34bf9aa3 100644 --- a/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat @@ -10,6 +10,6 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.56 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.81 _ _ 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 1017b1ac..f7fc5782 100644 --- a/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.32 _ _ 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 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 02946538..ed9cb8b0 100644 --- a/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.01 _ _ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.84 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ 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 diff --git a/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat index a4e6cbf7..a36d8640 100644 --- a/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat @@ -10,10 +10,10 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.77 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.99 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.01 _ _ 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 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 a0f8dc57..fc024554 100644 --- a/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,8 +11,8 @@ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ 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 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 9260c38a..19cc9a0e 100644 --- a/static/data/abs/furan_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_TBE(FC)_aug-cc-pVTZ.dat @@ -10,10 +10,10 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 92.4 0.000 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 93.6 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.24 93.5 0.008 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 diff --git a/static/data/abs/furan_TBE_CBS.dat b/static/data/abs/furan_TBE_CBS.dat index d9bac81e..c8cc1f4e 100644 --- a/static/data/abs/furan_TBE_CBS.dat +++ b/static/data/abs/furan_TBE_CBS.dat @@ -10,10 +10,10 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 92.4 0.000 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 93.6 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.14 93.5 0.008 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 diff --git a/static/data/abs/furan_TBE_aug-cc-pVTZ.dat b/static/data/abs/furan_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index e31a59a4..00000000 --- a/static/data/abs/furan_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Furan -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.24 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ 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_exp.dat b/static/data/abs/furan_exp.dat index a0726f20..41d8a46c 100644 --- a/static/data/abs/furan_exp.dat +++ b/static/data/abs/furan_exp.dat @@ -11,5 +11,5 @@ 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 1 1 A_2 (\pi \rightarrow 3p) 6.61 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.75 _ _ 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 aabee117..c620c2d7 100644 --- a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat index e6a9a2c9..bde91601 100644 --- a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 99df7f14..6dbbb715 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 16e0927c..29a69645 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pV5Z -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 3d5551b4..6a246244 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 22e07d1e..bfef85f3 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 eea1979c..fdd079fb 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 97477868..5f9e4eb2 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 a41dfe59..10b13ed4 100644 --- a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat index c71a8abb..6b1745f7 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 (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 _ _ false - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 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 (\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 _ _ false + 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 dac5f884..e600f6d8 100644 --- a/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 ddaf34fd..2bde45ad 100644 --- a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,6 +10,6 @@ # 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 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 7.26 _ _ false 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_CCSD_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat index 652dc85f..1961a3e9 100644 --- a/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 547e55f8..3bd185cf 100644 --- a/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 3dccebee..7dafb556 100644 --- a/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 6d6dd705..3aef7cef 100644 --- a/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # 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 _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.61 0.5 _ false 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 diff --git a/static/data/abs/glyoxal_TBE_CBS.dat b/static/data/abs/glyoxal_TBE_CBS.dat index 3608246b..110f1266 100644 --- a/static/data/abs/glyoxal_TBE_CBS.dat +++ b/static/data/abs/glyoxal_TBE_CBS.dat @@ -10,7 +10,7 @@ # 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 _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.60 0.5 _ false 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 diff --git a/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 368f321f..00000000 --- a/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,19 +0,0 @@ -# Molecule : Glyoxal -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %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) 4.24 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star)5.61 _ _ false - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 _ _ 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) 3.89 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ 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 5445e4e2..98e889a8 100644 --- a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat @@ -2,16 +2,16 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 1 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 6ce707f7..dc6d5607 100644 --- a/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 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 1 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 c8e8f90c..2a2e3c5c 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 @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 1 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 1 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 0ab96028..d13ea907 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 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 1 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 9be8ee5d..d1f700f9 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.53 _ _ false - 1 1 A_1 1 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 1 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 cae3c852..52321495 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 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 1 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 62a58a92..dba4cc01 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 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 1 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 1 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 ca8c8d3c..12234980 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 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 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 1 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 58a589b8..d30def2b 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} (\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 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 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 1 3 A^{\prime\prime} (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 e0b8435b..4d6dda4c 100644 --- a/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 _ _ false - 1 1 A_1 1 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 5e509da9..ef6fd631 100644 --- a/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 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 b89a57ae..85eaac6f 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 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 1 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 1 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 29a7a365..fd49d978 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 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 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 1 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 0d85b213..2592eb64 100644 --- a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 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 1 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 06389eb2..3402d6c3 100644 --- a/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.52 _ _ false - 1 1 A_1 1 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 1 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 374384c1..a212f0eb 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 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 1 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 1 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 c9d52d04..0cd9b013 100644 --- a/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 1 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 1 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 540f1d8f..7e4194cf 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 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 93.6 0.028 false - 1 1 A_1 1 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 1 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 16cba45b..4567d206 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 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 93.6 0.028 false - 1 1 A_1 1 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 1 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_TBE_aug-cc-pVTZ.dat b/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 435f7af9..00000000 --- a/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,18 +0,0 @@ -# Molecule : Imidazole -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %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 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 _ _ 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) 5.74 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/imidazole_exp.dat b/static/data/abs/imidazole_exp.dat index b6cdbdd8..1bf3f719 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 bd5e8507..4590e0d1 100644 --- a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat @@ -2,12 +2,12 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 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 e644d630..1d82a7b9 100644 --- a/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat @@ -2,12 +2,12 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 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 170b94c4..4974ddc7 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 @@ -2,12 +2,12 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ 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 7d0f8f72..1d97545b 100644 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,12 +2,12 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ 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 06e2c648..7524b61d 100644 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,12 +2,12 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 1 A_1 (\pi \rightarrow 3p) 6.99 _ _ 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 f1808ca5..30fbc3ce 100644 --- a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,12 +2,12 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ 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 9c6eb514..187a56d5 100644 --- a/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,12 +2,12 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ 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 38d49dc3..202e851f 100644 --- a/static/data/abs/isobutene_CC3_6-31+G(d).dat +++ b/static/data/abs/isobutene_CC3_6-31+G(d).dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # 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 1 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ 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 51e8b177..36e465f9 100644 --- a/static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # 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 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ 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 0382fa20..06d810e3 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 (\pi \rightarrow 3s) 6.45 _ _ false - 1 1 A_1 1 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 (\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 e3c3c56f..694d0400 100644 --- a/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ 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 4b1f9f9e..f9483a69 100644 --- a/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ 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 ad1df521..79d54fd0 100644 --- a/static/data/abs/isobutene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/isobutene_CCSDT_6-31+G(d).dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # 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 1 1 A_1 (\pi \rightarrow 3p) 7.17 _ _ 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 a7766cfa..85f0b007 100644 --- a/static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # 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 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ 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 6ddb98db..cc841a04 100644 --- a/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # 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 1 1 A_1 (\pi \rightarrow 3p) 7.01 _ _ 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 f9a92efe..3f488fa9 100644 --- a/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat @@ -2,12 +2,12 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 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 5a08a858..8890803f 100644 --- a/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat @@ -2,12 +2,12 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 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 90dca90d..c8309f4a 100644 --- a/static/data/abs/isobutene_FCI_6-31+G(d).dat +++ b/static/data/abs/isobutene_FCI_6-31+G(d).dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # 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 1 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ 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 54143520..334f0010 100644 --- a/static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # 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 1 1 A_1 (\pi \rightarrow 3p) 7.20 _ _ 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 0e501ee3..2142f475 100644 --- a/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,12 +2,12 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 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 1ec752f3..998f1358 100644 --- a/static/data/abs/isobutene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_TBE(FC)_aug-cc-pVTZ.dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # 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 1 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 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 9f74d304..084e337f 100644 --- a/static/data/abs/isobutene_TBE_CBS.dat +++ b/static/data/abs/isobutene_TBE_CBS.dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # 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 1 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 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_TBE_aug-cc-pVTZ.dat b/static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 87d91b22..00000000 --- a/static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,13 +0,0 @@ -# Molecule : Isobutene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %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 1 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)4.53 _ _ 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 4e94066d..e07a3738 100644 --- a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ 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 2386f582..be827135 100644 --- a/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ 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 22e9cfc4..30c2f055 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ 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 f81e7379..ff563a7c 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pV5Z -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.04 _ _ 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 4f3d0230..4c8b607a 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ 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 6e127aeb..b832080f 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ 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 ce92ca11..b0b789f6 100644 --- a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ 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 9474b40c..5f97f942 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 5.98 _ _ 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 a51f3fe6..d9758463 100644 --- a/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ 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 638062eb..4c02a274 100644 --- a/static/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat @@ -11,6 +11,6 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ 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 ca6fd2d5..a97c20f1 100644 --- a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat @@ -11,6 +11,6 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ 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 971e0847..074cf2ea 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 (\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 1 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 (\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 fb38cefa..7bf7ecb7 100644 --- a/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,4 +11,4 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ 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 ce9152f7..641f2ba6 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,4 +11,4 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ 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 79e8e064..7df6a925 100644 --- a/static/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat @@ -11,4 +11,4 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ 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 8b895e1a..33aa29eb 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat @@ -11,6 +11,6 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.18 _ _ 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 136dfe82..9462854a 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat @@ -11,6 +11,6 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ 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 1e1143b7..f467b3a0 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ 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 0a043d5e..00a67b62 100644 --- a/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 _ _ 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 e02368c3..872f847b 100644 --- a/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ 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 6fb68c76..69ca6751 100644 --- a/static/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat @@ -10,6 +10,6 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.20 _ _ 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 35ce5bdc..923175d3 100644 --- a/static/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat @@ -11,6 +11,6 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.36 _ _ 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 b0851346..61095865 100644 --- a/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,6 +11,6 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ 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 fa408630..25c2f5ea 100644 --- a/static/data/abs/methylenecyclopropene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_TBE(FC)_aug-cc-pVTZ.dat @@ -11,6 +11,6 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 92.8 0.224 true + 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 073150a6..72578457 100644 --- a/static/data/abs/methylenecyclopropene_TBE_CBS.dat +++ b/static/data/abs/methylenecyclopropene_TBE_CBS.dat @@ -11,6 +11,6 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 92.8 0.224 true + 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_TBE_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index e36adc6e..00000000 --- a/static/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Methylenecyclopropene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %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 _ _ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.49 _ _ 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_exp.dat b/static/data/abs/methylenecyclopropene_exp.dat index 3d16c3bf..75dcafd6 100644 --- a/static/data/abs/methylenecyclopropene_exp.dat +++ b/static/data/abs/methylenecyclopropene_exp.dat @@ -10,4 +10,4 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.02 _ _ 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 7a6ffa17..c9750858 100644 --- a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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\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 4c60212f..a334f884 100644 --- a/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 0df457ee..d2e7e719 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 @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 d5f832ab..a9d0c7cf 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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\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 5f20df9b..24b5a5c5 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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\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 5d123822..85a890e3 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 cbb6262c..b20e190f 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 @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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\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 4b8ef8de..7a308a7c 100644 --- a/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat @@ -2,13 +2,13 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 dbaaeac7..a36894b0 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 1 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 b37168e3..5c20ae7c 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 1 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 3cbe8b0a..dc2682ec 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} (n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 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} (\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 fc495568..19e92b26 100644 --- a/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 6656ee4d..3511d661 100644 --- a/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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\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 bc2e2d67..f2372163 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 1 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 3ad57bff..ae3953d5 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 1 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 198d1e75..0c0d337d 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 1 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 3126af5a..b1efc713 100644 --- a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 454217d0..5edc1de2 100644 --- a/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 a26f0784..b7f43a4a 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 1 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 455f1494..cb9cdb26 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 1 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 f44fc51a..770fce8f 100644 --- a/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,13 +2,13 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 95f0f181..5e4f0907 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 1 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 0fef274a..ea45bd58 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 1 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_TBE_aug-cc-pVTZ.dat b/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index c0890065..00000000 --- a/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,14 +0,0 @@ -# Molecule : Propynal -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %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\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false diff --git a/static/data/abs/propynal_exp.dat b/static/data/abs/propynal_exp.dat index d1322749..edb403ae 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 cbd941b6..3a4707b2 100644 --- a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,8 +15,8 @@ 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 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ 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 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 ec457604..5f9223f6 100644 --- a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,13 +15,13 @@ 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 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 6.74 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.03 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.87 _ _ 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 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 35c0df1f..a3df3369 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,10 +15,10 @@ 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 1 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ 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 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 17b21ac5..83fd0149 100644 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,10 +15,10 @@ 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 1 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ 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 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 c0aa3588..627e2e39 100644 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,10 +15,10 @@ 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 1 1 B_{1g} (\pi \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ 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 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 b38068d5..1d190961 100644 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,10 +15,10 @@ 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 1 1 B_{1g} (\pi \rightarrow 3s) 7.20 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ 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 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 05274336..9b1ed498 100644 --- a/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,9 +13,9 @@ 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 1 1 B_{2u} (n \rightarrow 3p) 7.30 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.49 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ 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 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 af41ca16..9d18d729 100644 --- a/static/data/abs/pyrazine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CC3_6-31+G(d).dat @@ -15,10 +15,10 @@ 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 1 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ 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 diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat index ae9f992d..eb9ab15e 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat @@ -15,10 +15,10 @@ 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 1 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ 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 diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat index 22142669..e938e767 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} (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 1 1 B_{1g} (\pi \rightarrow 3s) 7.20 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 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} (\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 c955c4a0..96aa45d0 100644 --- a/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,7 +15,7 @@ 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 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.31 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 _ _ 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 98c7aad3..2a7cf317 100644 --- a/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,7 +15,7 @@ 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 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.35 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.02 _ _ 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 b3ea35ce..680010ae 100644 --- a/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat @@ -15,10 +15,10 @@ 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 1 1 B_{1g} (\pi \rightarrow 3s) 7.37 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.55 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.23 _ _ 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 diff --git a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat index 0bf1b86d..0cd90ae6 100644 --- a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat @@ -15,10 +15,10 @@ 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 1 1 B_{1g} (\pi \rightarrow 3s) 7.14 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.13 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.37 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.03 _ _ 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 diff --git a/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat index 91b39805..d69e7fcb 100644 --- a/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat @@ -15,4 +15,4 @@ 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 1 1 B_{1g} (\pi \rightarrow 3s) 7.21 _ _ 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 902fc629..c2110874 100644 --- a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,13 +15,13 @@ 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 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.26 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.44 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.60 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.20 _ _ 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 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 791d4b5c..00af9d13 100644 --- a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -15,13 +15,13 @@ 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 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.31 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.30 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.19 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.85 _ _ 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 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 27133fdd..3c6ae453 100644 --- a/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat @@ -15,10 +15,10 @@ 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 1 1 B_{1g} (\pi \rightarrow 3s) 7.33 _ _ false - 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.42 _ _ false - 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.25 _ _ 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 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 0ff75ac4..f6d1a773 100644 --- a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -14,10 +14,10 @@ 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 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.49 _ _ 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 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 efc73e1c..6845bf04 100644 --- a/static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat @@ -15,13 +15,13 @@ 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 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 93.8 _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.24 90.8 0.037 false - 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.44 91.4 0.128 false - 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 90.5 0.285 true + 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 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 cab819a5..6f431620 100644 --- a/static/data/abs/pyrazine_TBE_CBS.dat +++ b/static/data/abs/pyrazine_TBE_CBS.dat @@ -15,13 +15,13 @@ 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 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.24 93.8 _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.28 90.8 0.037 false - 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.47 91.4 0.128 false - 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.97 90.5 0.285 true + 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 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_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 5759fef3..00000000 --- a/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,27 +0,0 @@ -# Molecule : Pyrazine -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %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 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ 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) 6.65 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.24 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.44 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 _ _ 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) 4.35 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star)4.39 _ _ 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) 5.28 _ _ 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 1033b92e..5a287cf6 100644 --- a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,11 +10,11 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ 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 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ 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 diff --git a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat index 0e733024..5d70666c 100644 --- a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,11 +10,11 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ 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 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ 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 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 52e6715f..20036a09 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,11 +10,11 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 5.36 _ _ 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 1 1 B_2 (\pi \rightarrow \pi^\star) 6.96 _ _ 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 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 463d9a46..29fa0080 100644 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,11 +10,11 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ 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 1 1 B_2 (\pi \rightarrow \pi^\star) 6.79 _ _ 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 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 be7ae677..aa248a8f 100644 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,11 +10,11 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ 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 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ 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 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 14387234..173c4715 100644 --- a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,11 +10,11 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ 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 1 1 B_2 (\pi \rightarrow \pi^\star) 6.74 _ _ 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 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 219da304..f75b732b 100644 --- a/static/data/abs/pyridazine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyridazine_CC3_6-31+G(d).dat @@ -10,11 +10,11 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 5.36 _ _ 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 1 1 B_2 (\pi \rightarrow \pi^\star) 6.96 _ _ 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 diff --git a/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat index acc4425b..ef9d540b 100644 --- a/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat @@ -10,11 +10,11 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ 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 1 1 B_2 (\pi \rightarrow \pi^\star) 6.79 _ _ 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 diff --git a/static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat index cc6b886c..8aaa9998 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 (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 1 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 1 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 (\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 58bf55b4..f38ac303 100644 --- a/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ 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 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.81 _ _ 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 0dcf16cf..4b4dc6b4 100644 --- a/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ 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 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ 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 24470329..71fb4f24 100644 --- a/static/data/abs/pyridazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyridazine_CCSDT_6-31+G(d).dat @@ -10,11 +10,11 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 5.32 _ _ 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 1 1 B_2 (\pi \rightarrow \pi^\star) 6.97 _ _ 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 diff --git a/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat index bc931cf4..f8c92ca5 100644 --- a/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat @@ -10,11 +10,11 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 5.30 _ _ 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 1 1 B_2 (\pi \rightarrow \pi^\star) 6.80 _ _ 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 diff --git a/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat index 13351740..fb2e423c 100644 --- a/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,11 +10,11 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ 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 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ 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 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 5b9af56e..df5f50e0 100644 --- a/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,7 +10,7 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ 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 diff --git a/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat index 252bb426..8a7a04d0 100644 --- a/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat @@ -10,11 +10,11 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 5.58 _ _ 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 1 1 B_2 (\pi \rightarrow \pi^\star) 7.10 _ _ 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 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 fed9b46f..e3a1484c 100644 --- a/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 41e3a06c..6974b9dd 100644 --- a/static/data/abs/pyridazine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_TBE(FC)_aug-cc-pVTZ.dat @@ -10,11 +10,11 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 85.8 0.016 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 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.75 90.6 0.010 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 diff --git a/static/data/abs/pyridazine_TBE_CBS.dat b/static/data/abs/pyridazine_TBE_CBS.dat index b6f956db..ce61d816 100644 --- a/static/data/abs/pyridazine_TBE_CBS.dat +++ b/static/data/abs/pyridazine_TBE_CBS.dat @@ -10,11 +10,11 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 85.8 0.016 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 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 90.6 0.010 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 diff --git a/static/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 6fb1c3e4..00000000 --- a/static/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyridazine -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.72 _ _ 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 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.75 _ _ 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) 4.34 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.82 _ _ false diff --git a/static/data/abs/pyridazine_exp.dat b/static/data/abs/pyridazine_exp.dat index b8e6a18b..93678c07 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 1 1 A_1 (\pi \rightarrow \pi^\star) 5.0 _ _ 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 1475cad4..16513832 100644 --- a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,12 +11,12 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ 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 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ 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 diff --git a/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat index 60a8f762..01b4e3a9 100644 --- a/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,12 +11,12 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.79 _ _ 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 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.45 _ _ 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 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 cf36d8d5..dfe62e7f 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,12 +11,12 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.92 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.98 _ _ 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 1 1 B_1 (\pi \rightarrow 3p) 7.54 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.56 _ _ 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 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 9032833f..85d846fd 100644 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,12 +11,12 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ 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 1 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ 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 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 81feaf78..bbb428ea 100644 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,12 +11,12 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.80 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.83 _ _ 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 1 1 B_1 (\pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 2 1 A_1 (\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 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 91d45260..dff802da 100644 --- a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,12 +11,12 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.81 _ _ 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 1 1 B_1 (\pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ 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 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 a3800111..786560c5 100644 --- a/static/data/abs/pyridine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyridine_CC3_6-31+G(d).dat @@ -11,12 +11,12 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.92 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.98 _ _ 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 1 1 B_1 (\pi \rightarrow 3p) 7.54 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.56 _ _ 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 diff --git a/static/data/abs/pyridine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyridine_CC3_aug-cc-pVDZ.dat index 9ce4a5f0..97155020 100644 --- a/static/data/abs/pyridine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridine_CC3_aug-cc-pVDZ.dat @@ -11,12 +11,12 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ 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 1 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ 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 diff --git a/static/data/abs/pyridine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CC3_aug-cc-pVTZ.dat index 9b1db2ac..632e4e80 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 (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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 1 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 1 1 B_1 (\pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 2 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 (\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 e699dea9..f96a63c9 100644 --- a/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ 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 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.44 _ _ 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 aa733b84..4f3e098b 100644 --- a/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,8 +11,8 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.47 _ _ 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 1e501561..47c67dac 100644 --- a/static/data/abs/pyridine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyridine_CCSDT_6-31+G(d).dat @@ -11,11 +11,11 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.92 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.99 _ _ 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 1 1 B_1 (\pi \rightarrow 3p) 7.55 _ _ 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 diff --git a/static/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat index 7a4442ab..0068b0ac 100644 --- a/static/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat @@ -11,12 +11,12 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.75 _ _ 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 1 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ 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 diff --git a/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat index b10c2f14..0f20e4f7 100644 --- a/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,12 +11,12 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.87 _ _ 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 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.43 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.59 _ _ 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 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 71e8d46b..c66862d9 100644 --- a/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,12 +11,12 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.88 _ _ 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 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.42 _ _ false - 1 1 A_1 2 1 A_1 (\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 diff --git a/static/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat index 09cea69c..7ca94a45 100644 --- a/static/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat @@ -11,12 +11,12 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.69 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.99 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.86 _ _ 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 1 1 B_1 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.97 _ _ 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 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 1f7e6420..6eca082b 100644 --- a/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -11,9 +11,9 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.94 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.49 _ _ 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 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 1f94a5ee..3a182d22 100644 --- a/static/data/abs/pyridine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_TBE(FC)_aug-cc-pVTZ.dat @@ -11,12 +11,12 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 92.1 0.010 false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 89.7 0.011 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.82 93.2 _ 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 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 93.6 0.045 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 90.5 0.291 false + 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 diff --git a/static/data/abs/pyridine_TBE_CBS.dat b/static/data/abs/pyridine_TBE_CBS.dat index 2363b1d2..4efb55e2 100644 --- a/static/data/abs/pyridine_TBE_CBS.dat +++ b/static/data/abs/pyridine_TBE_CBS.dat @@ -11,12 +11,12 @@ 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 92.1 0.010 false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.80 89.7 0.011 false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.84 93.2 _ 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 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.40 93.6 0.045 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 90.5 0.291 false + 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 diff --git a/static/data/abs/pyridine_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyridine_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index bfecb1d0..00000000 --- a/static/data/abs/pyridine_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,25 +0,0 @@ -# Molecule : Pyridine -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %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 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.82 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 2 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) 4.30 _ _ 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) 5.04 _ _ 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) 6.24 _ _ false diff --git a/static/data/abs/pyridine_exp.dat b/static/data/abs/pyridine_exp.dat index 030d6298..7e34a6c4 100644 --- a/static/data/abs/pyridine_exp.dat +++ b/static/data/abs/pyridine_exp.dat @@ -11,7 +11,7 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.38 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.28 _ _ 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 2 1 A_1 (\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 fa60658c..1ebf2de7 100644 --- a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,8 +13,8 @@ 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.25 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ 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 diff --git a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat index 8872ddc5..d7d2ecf3 100644 --- a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,8 +13,8 @@ 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ 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 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 388e22c0..136eafc1 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,8 +13,8 @@ 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 1 1 B_2 (n \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.08 _ _ 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 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 885c68c9..89eeb10f 100644 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,8 +13,8 @@ 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 1 1 B_2 (n \rightarrow 3s) 6.61 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.93 _ _ 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 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 4bde0bfe..93dd8eb4 100644 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,8 +13,8 @@ 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 1 1 B_2 (n \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.86 _ _ 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 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 3cfe7703..4bcdd258 100644 --- a/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,8 +13,8 @@ 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 1 1 B_2 (n \rightarrow 3s) 6.72 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.87 _ _ 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 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 573d45fd..2481309a 100644 --- a/static/data/abs/pyrimidine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyrimidine_CC3_6-31+G(d).dat @@ -13,8 +13,8 @@ 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 1 1 B_2 (n \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.08 _ _ 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 diff --git a/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat index bd1b5268..de41d562 100644 --- a/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat @@ -13,8 +13,8 @@ 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 1 1 B_2 (n \rightarrow 3s) 6.61 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.93 _ _ 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 diff --git a/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat index 41dd45f6..4b498873 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 (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 1 1 B_2 (n \rightarrow 3s) 6.72 _ _ false - 1 1 A_1 1 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 (\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 7d29b6d6..b7321dcf 100644 --- a/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,5 +13,5 @@ 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.77 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.91 _ _ 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 bd5b8a05..bf0b74b1 100644 --- a/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,5 +13,5 @@ 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.81 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ 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 cf3f84b2..cb3fc81d 100644 --- a/static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat @@ -12,8 +12,8 @@ 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 1 1 B_2 (n \rightarrow 3s) 6.80 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.09 _ _ 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 diff --git a/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat index dc4e86cc..781fdb0d 100644 --- a/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat @@ -13,8 +13,8 @@ 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 1 1 B_2 (n \rightarrow 3s) 6.59 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.94 _ _ 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 diff --git a/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat index 53a66a28..a37c3f80 100644 --- a/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,8 +13,8 @@ 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.88 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.97 _ _ 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 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 29326637..211eeaf5 100644 --- a/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,8 +13,8 @@ 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.23 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.07 _ _ 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 diff --git a/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat index f9c6626f..859a11ce 100644 --- a/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat @@ -13,8 +13,8 @@ 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 1 1 B_2 (n \rightarrow 3s) 6.77 _ _ false - 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.11 _ _ 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 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 ad9810d8..e838987b 100644 --- a/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -13,7 +13,7 @@ 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.90 _ _ 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 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 8d906c66..e04d0e7e 100644 --- a/static/data/abs/pyrimidine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_TBE(FC)_aug-cc-pVTZ.dat @@ -13,8 +13,8 @@ 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.70 90.3 0.005 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 91.5 0.036 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 diff --git a/static/data/abs/pyrimidine_TBE_CBS.dat b/static/data/abs/pyrimidine_TBE_CBS.dat index 9519c299..2131926f 100644 --- a/static/data/abs/pyrimidine_TBE_CBS.dat +++ b/static/data/abs/pyrimidine_TBE_CBS.dat @@ -13,8 +13,8 @@ 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 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.74 90.3 0.005 false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 91.5 0.036 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 diff --git a/static/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index dc65e0fd..00000000 --- a/static/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Pyrimidine -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %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) 4.85 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.92 _ _ false - 1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.70 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.09 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ 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_exp.dat b/static/data/abs/pyrimidine_exp.dat index bd9bef90..793638d8 100644 --- a/static/data/abs/pyrimidine_exp.dat +++ b/static/data/abs/pyrimidine_exp.dat @@ -11,4 +11,4 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.7 _ _ 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 9ce019e4..70cf6145 100644 --- a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # 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 1 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ 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 diff --git a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat index 0ed44343..e022951b 100644 --- a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # 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 1 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ 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 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 0ad1c93a..222982de 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # 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 1 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ 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 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 643487da..6c4400b7 100644 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # 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 1 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ 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 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 3c4477af..7b212730 100644 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # 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 1 1 A_2 (\pi \rightarrow 3p) 6.03 _ _ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.74 _ _ 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 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 0bc011ad..f2992c05 100644 --- a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # 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 1 1 A_2 (\pi \rightarrow 3p) 6.01 _ _ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.83 _ _ 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 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 072d17e5..37e77c4a 100644 --- a/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat @@ -2,16 +2,19 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.75 _ _ 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 26c96a47..f47816dd 100644 --- a/static/data/abs/pyrrole_CC3_6-31+G(d).dat +++ b/static/data/abs/pyrrole_CC3_6-31+G(d).dat @@ -10,10 +10,10 @@ # 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 1 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ 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 diff --git a/static/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat index 43d4e7d5..ac404d16 100644 --- a/static/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat @@ -10,10 +10,10 @@ # 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 1 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ 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 diff --git a/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat index 0dc6c8d0..c651f2f5 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 (\pi \rightarrow 3s) 5.24 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.98 _ _ false - 1 1 A_1 1 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 1 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 (\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 e67dc1ea..2b533c71 100644 --- a/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,7 +10,7 @@ # 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 1 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ 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 d857461c..231205fd 100644 --- a/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,7 +10,7 @@ # 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 1 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.36 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ 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 ac3cf80a..ed13130e 100644 --- a/static/data/abs/pyrrole_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyrrole_CCSDT_6-31+G(d).dat @@ -10,10 +10,10 @@ # 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 1 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ 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 diff --git a/static/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat index dc9957b2..abe3e3eb 100644 --- a/static/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat @@ -10,10 +10,10 @@ # 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 1 1 A_2 (\pi \rightarrow 3p) 5.93 _ _ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ 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 diff --git a/static/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat index 16ab81d3..7f765a92 100644 --- a/static/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat @@ -11,4 +11,4 @@ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ 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 69bebeba..15b99bf6 100644 --- a/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # 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 1 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ 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 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 4b6f1a1f..10781d69 100644 --- a/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,10 +10,10 @@ # 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 1 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ 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 diff --git a/static/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat index fdb4cd37..262eb9ff 100644 --- a/static/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat @@ -10,10 +10,10 @@ # 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 1 1 A_2 (\pi \rightarrow 3p) 6.44 _ _ 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.62 _ _ 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 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 235d7df3..d5c8e0be 100644 --- a/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 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 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 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 a9ec1d85..f2d86042 100644 --- a/static/data/abs/pyrrole_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_TBE(FC)_aug-cc-pVTZ.dat @@ -10,10 +10,10 @@ # 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 1 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 86.3 0.001 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 92.6 0.003 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 diff --git a/static/data/abs/pyrrole_TBE_CBS.dat b/static/data/abs/pyrrole_TBE_CBS.dat index 2f14acad..9f5e20db 100644 --- a/static/data/abs/pyrrole_TBE_CBS.dat +++ b/static/data/abs/pyrrole_TBE_CBS.dat @@ -10,10 +10,10 @@ # 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 1 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.29 86.3 0.001 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.74 92.6 0.003 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 diff --git a/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index ef0a840a..00000000 --- a/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Pyrrole -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 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) 6.00 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.26 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 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) 4.51 _ _ 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) 5.45 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ 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 44957097..014a99bf 100644 --- a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat index 8817c14f..465a9d73 100644 --- a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 8165f3d8..4395a915 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 4437bdc8..1fac430a 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 06a71adb..c443ffe5 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 d71b5907..1ed3733b 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 8df64eda..22c1f43f 100644 --- a/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 c32470c8..e69de29b 100644 --- a/static/data/abs/tetrazine_CC3_6-31+G(d).dat +++ b/static/data/abs/tetrazine_CC3_6-31+G(d).dat @@ -1,29 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : CFOUR -# method : CC3,6-31+G(d) -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %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 _ _ false - 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 _ _ false - 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 _ _ false - 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 db564d6b..e69de29b 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat @@ -1,29 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : CFOUR -# method : CC3,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %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 _ _ false - 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 _ _ false - 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 _ _ false - 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 ea1b9338..6e6d055c 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} (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 _ _ false - 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 _ _ false - 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 _ _ false - 1 1 A_1 2 3 B_{1u} (\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 _ _ false + 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 _ _ false + 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 _ _ false + 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 b99b035e..5f176d60 100644 --- a/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 6f0442b5..4fde1351 100644 --- a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,7 +10,7 @@ # 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 _ _ false + 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.77 _ _ false 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 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 25a86ef3..e69de29b 100644 --- a/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat @@ -1,27 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : CFOUR -# method : CCSDT,6-31+G(d) -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %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 _ _ false - 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 b855563e..e69de29b 100644 --- a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat @@ -1,27 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : CFOUR -# method : CCSDT,aug-cc-pVDZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %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 _ _ false - 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 da75153b..e69de29b 100644 --- a/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat @@ -1,17 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : CFOUR -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %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 _ _ false - 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 7fc476b5..eaebe963 100644 --- a/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 49924bbf..7812f9bf 100644 --- a/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat index 81cdb1e0..e69de29b 100644 --- a/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat @@ -1,29 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : MOLPRO -# method : NEVPT2,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %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 _ _ false - 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 _ _ false - 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 _ _ false - 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 fb6aea0f..98cdf8f6 100644 --- a/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe 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 d8aca3a9..2d3a0404 100644 --- a/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat @@ -10,12 +10,12 @@ # 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 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 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 @@ -25,5 +25,5 @@ 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 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 28c00e23..23de1c85 100644 --- a/static/data/abs/tetrazine_TBE_CBS.dat +++ b/static/data/abs/tetrazine_TBE_CBS.dat @@ -10,12 +10,12 @@ # 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 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 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 @@ -25,5 +25,5 @@ 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 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_TBE_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 381ef452..00000000 --- a/static/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,29 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %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 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.69 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star)4.61 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star)6.15 _ _ false - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 _ _ 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) 3.45 _ _ 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) 4.49 _ _ 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) 5.04 _ _ 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)5.51 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/tetrazine_exp.dat b/static/data/abs/tetrazine_exp.dat index 37156b7f..e69de29b 100644 --- a/static/data/abs/tetrazine_exp.dat +++ b/static/data/abs/tetrazine_exp.dat @@ -1,17 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : -# method : experimental -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %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 _ _ false - 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 174ac8c0..c95084ac 100644 --- a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.43 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ 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 7d74a879..d0dde6c1 100644 --- a/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.44 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.53 _ _ 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 330a2c1b..7f1be870 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 @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4p) 6.59 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 4p) 6.95 _ _ 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 18a3e330..9affe632 100644 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 5.97 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4p) 6.45 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 4p) 6.54 _ _ 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 0427248b..393a14fe 100644 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4p) 6.52 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 4p) 6.64 _ _ 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 8cf0a806..2491e813 100644 --- a/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_1 (\pi \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4p) 6.51 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 4p) 6.61 _ _ 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 b4c4601c..7af4fa6d 100644 --- a/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat @@ -2,12 +2,12 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 (\pi \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 4p) 6.64 _ _ 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 new file mode 100644 index 00000000..35613a4f --- /dev/null +++ b/static/data/abs/thioacetone_CC3_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 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 diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..50c2198b --- /dev/null +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 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 diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat index d8944f73..088c936e 100644 --- a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CC3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 _ _ 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 112ddb55..29428aea 100644 --- a/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,6 +10,6 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.90 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.52 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.62 _ _ 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 0299953f..5c2fce2f 100644 --- a/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,6 +10,6 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.54 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.66 _ _ 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 new file mode 100644 index 00000000..a6f3e2e4 --- /dev/null +++ b/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 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 diff --git a/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat b/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..4f953696 --- /dev/null +++ b/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 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 diff --git a/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..958b097e --- /dev/null +++ b/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 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 diff --git a/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ae8f515f --- /dev/null +++ b/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 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 diff --git a/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat index cbcbb980..66d2b074 100644 --- a/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.59 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.71 _ _ 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 040ecfd5..c20c4040 100644 --- a/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,8 +10,8 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.54 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.52 _ _ 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_Exp$^i$_Litt..dat b/static/data/abs/thioacetone_Exp$^i$_Litt..dat new file mode 100644 index 00000000..80f2727b --- /dev/null +++ b/static/data/abs/thioacetone_Exp$^i$_Litt..dat @@ -0,0 +1,16 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : Exp$^i$,Litt. +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 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 diff --git a/static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_FCI_6-31+G(d).dat similarity index 51% rename from static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat rename to static/data/abs/thioacetone_FCI_6-31+G(d).dat index a7683bf5..e550a289 100644 --- a/static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_FCI_6-31+G(d).dat @@ -1,12 +1,12 @@ -# Molecule : Thiopropynal +# Molecule : Thioacetone # Comment : # code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true +# method : FCI,6-31+G(d) +# geom : +# DOI : # Initial state Final state Transition Energies (eV) %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 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.80 _ _ 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 new file mode 100644 index 00000000..8c9f4b54 --- /dev/null +++ b/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thioacetone +# Comment : +# code : +# method : NEVPT2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 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 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 b49902cd..f7beb7c7 100644 --- a/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,7 +10,7 @@ # 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 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.62 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.76 _ _ 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 fbeadb51..3f10ece5 100644 --- a/static/data/abs/thioacetone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_TBE(FC)_aug-cc-pVTZ.dat @@ -10,8 +10,8 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 90.6 0.242 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 92.4 0.028 false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.61 91.6 0.023 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 65bf578b..30837b09 100644 --- a/static/data/abs/thioacetone_TBE_CBS.dat +++ b/static/data/abs/thioacetone_TBE_CBS.dat @@ -10,8 +10,8 @@ # 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 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 90.6 0.242 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.52 92.4 0.028 false - 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.64 91.6 0.023 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_TBE_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index d16114bb..00000000 --- a/static/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Molecule : Thioacetone -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %T1 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 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.56 _ _ false - 1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.51 _ _ false - 1 1 A_1 1 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) 2.33 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ 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 1c293114..04dfc6b5 100644 --- a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat @@ -2,20 +2,20 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.51 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.51 _ _ 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 diff --git a/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat index b4d17ec3..6302b82b 100644 --- a/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat @@ -2,20 +2,20 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 _ _ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.48 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.26 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.48 _ _ 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 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 fc18d4d5..6cd0e165 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 @@ -2,20 +2,20 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 (\pi \rightarrow \pi^\star) 5.79 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ 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 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 41c7421a..64c9ae38 100644 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,20 +2,20 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 (\pi \rightarrow \pi^\star) 5.70 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.42 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.41 _ _ 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 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 14f718c6..f9b216bc 100644 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,20 +2,20 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 (\pi \rightarrow \pi^\star) 5.64 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.22 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.53 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.18 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.33 _ _ 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 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 8184245f..d558231b 100644 --- a/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,20 +2,20 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 (\pi \rightarrow \pi^\star) 5.65 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.25 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.35 _ _ 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 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 5b7f1a75..f960c49f 100644 --- a/static/data/abs/thiophene_CC3_6-31+G(d).dat +++ b/static/data/abs/thiophene_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 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ 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 diff --git a/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat b/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat index c2a907f5..09a48454 100644 --- a/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thiophene_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 A_1 (\pi \rightarrow \pi^\star) 5.70 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.42 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.41 _ _ 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 diff --git a/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat index 7f55b894..1ae8ef42 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 1 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 1 1 A_2 (\pi \rightarrow 3p) 6.25 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 2 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 (\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 0f948687..a81d8a41 100644 --- a/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.33 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.46 _ _ 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 970d08b0..bb039c9c 100644 --- a/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,17 +2,17 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.31 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.42 _ _ 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 53fa4e66..c1a5b0e8 100644 --- a/static/data/abs/thiophene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/thiophene_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_1 (\pi \rightarrow \pi^\star) 5.77 _ _ 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 1 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.44 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.46 _ _ 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 diff --git a/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat index cbe5f394..b891ba3f 100644 --- a/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thiophene_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_1 (\pi \rightarrow \pi^\star) 5.68 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.31 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.41 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.44 _ _ 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 diff --git a/static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat index c0533a1e..3b681ef2 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 1 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.21 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.49 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ 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 5126d689..6f4a13b7 100644 --- a/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat @@ -2,20 +2,20 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.32 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.56 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.57 _ _ 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 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 69a7b6c6..00a342a9 100644 --- a/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat @@ -2,20 +2,20 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.37 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ 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 diff --git a/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat index a23c00a7..c20251c3 100644 --- a/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_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 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ 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 1 1 A_2 (\pi \rightarrow 3p) 6.40 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ 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 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 493a19ed..55167f81 100644 --- a/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe @@ -10,9 +10,9 @@ # 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.16 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ 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 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 4f75e656..4ec2c4bf 100644 --- a/static/data/abs/thiophene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_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 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 87.6 0.070 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.21 91.8 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 92.8 0.000 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 92.4 0.082 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.31 86.5 0.314 true + 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 diff --git a/static/data/abs/thiophene_TBE_CBS.dat b/static/data/abs/thiophene_TBE_CBS.dat index e47f60f1..681d6942 100644 --- a/static/data/abs/thiophene_TBE_CBS.dat +++ b/static/data/abs/thiophene_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 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.63 87.6 0.070 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.18 91.8 _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 0.000 false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.18 92.4 0.082 false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.29 86.5 0.314 true + 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 diff --git a/static/data/abs/thiophene_TBE_aug-cc-pVTZ.dat b/static/data/abs/thiophene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 045d1c68..00000000 --- a/static/data/abs/thiophene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,22 +0,0 @@ -# Molecule : Thiophene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# Initial state Final state Transition Energies (eV) %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 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.98 _ _ 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 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.21 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.31 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.93 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false diff --git a/static/data/abs/thiophene_exp.dat b/static/data/abs/thiophene_exp.dat index f1fde0c8..8339b0be 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 1 1 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ 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 2 1 A_1 (\pi \rightarrow \pi^\star) 6.61 _ _ 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 8dabe64e..7b8609ce 100644 --- a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1b2674b3..a9631601 100644 --- a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 807c3b45..ecfb7704 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 @@ -2,11 +2,11 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 5b722ae8..e69ef846 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat @@ -2,11 +2,11 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 ff469742..83e8650c 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat @@ -2,11 +2,11 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 19e1a717..7c3cfab3 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 640043af..bc8d0a0f 100644 --- a/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat @@ -2,11 +2,11 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 490b98cc..53918973 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 35fd035c..a1b44fc6 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 be092de9..18f1e873 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} (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} (\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 8bdce1b2..6a2156cc 100644 --- a/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 abcee944..99697f17 100644 --- a/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 36f31e65..ac0aa8ec 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 eddbba56..ad3dc0fc 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 912d94ff..270151b8 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 42f1fc3e..8bf9cf84 100644 --- a/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 c266167c..3d075007 100644 --- a/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 ff7f2c37..53f7433a 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 243ec79a..d24ed895 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 3304be5b..60371454 100644 --- a/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,11 +2,11 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 7a8a6f52..e213be74 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 98c1bd35..aa8089ad 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 89aef982..74fdfc30 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 new file mode 100644 index 00000000..7e146937 --- /dev/null +++ b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Triazine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %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 diff --git a/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..86b1176f --- /dev/null +++ b/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %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 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 35a52134..1da20346 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 @@ -2,23 +2,23 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 cd7c209d..544141d7 100644 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat @@ -2,23 +2,23 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 6473d738..98c53bb6 100644 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat @@ -2,23 +2,23 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 b01f329d..b6e5652e 100644 --- a/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat @@ -2,23 +2,23 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # Initial state Final state Transition Energies (eV) %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 1 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 61c1dd11..79776fac 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 1 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 eb225797..5703424c 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 1 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 af60ffa3..6ee8c4d9 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} (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 1 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} (\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 new file mode 100644 index 00000000..d3adb3a3 --- /dev/null +++ b/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %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 diff --git a/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0df1d218 --- /dev/null +++ b/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %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 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 32acc2b1..7630dea9 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 1 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 ceab4cd3..b2c889c2 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 5d87e9f4..4bcb614b 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 1 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 new file mode 100644 index 00000000..1e257787 --- /dev/null +++ b/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %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 diff --git a/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8184a6c0 --- /dev/null +++ b/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Triazine +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %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 diff --git a/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat index 877b975c..5f4a1e8d 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 1 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 new file mode 100644 index 00000000..d0fe81ea --- /dev/null +++ b/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Triazine +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %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 diff --git a/static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1a8cb0d7 --- /dev/null +++ b/static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %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 diff --git a/static/data/abs/triazine_TBE_CBS.dat b/static/data/abs/triazine_TBE_CBS.dat new file mode 100644 index 00000000..2122e005 --- /dev/null +++ b/static/data/abs/triazine_TBE_CBS.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %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 diff --git a/static/data/abs/triazine_exp.dat b/static/data/abs/triazine_exp.dat index 5a3bb036..04dcdc70 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 1 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/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index 183bb9b5..9f2e039c 100644 --- a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 48893081..ff8b6464 100644 --- a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 8465c55b..086eb9a1 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 @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 41aa1e09..c88c7a73 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 230d1d9f..d640dc4a 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 c76b0595..d397d5dd 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 2053ed4a..5e0ef538 100644 --- a/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 89cc99ca..39b607be 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 2380add8..56ef7831 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 fc1f4ce9..91f456fe 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 f9fd7a23..9a62e1d9 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} _ 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 e70a876b..98864373 100644 --- a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 9103127a..de29254f 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 724581f2..010b999e 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 c0be80d2..fd49ea4d 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 ca794829..78292ab8 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 459b5c03..b0dd8d8b 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 25728a33..d3b49f00 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 793823b7..4a123b11 100644 --- a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 6daf95ed..8aa4037f 100644 --- a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 75dc47c6..b460d569 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 dcd6441a..362712ed 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 c13b48fe..27764259 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 364d1418..e53bb68e 100644 --- a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 d0fb3614..c7cf003f 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 6da8b698..75f418f6 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/cyanoacetylene_TBE_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index a80e7ca9..00000000 --- a/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanoacetylene -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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 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 f5b87381..93a79236 100644 --- a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Q-Chem # method : ADC(2),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \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_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat index 6fb51afa..acdd530a 100644 --- a/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat @@ -2,10 +2,10 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \Sigma_u^- _ 5.23 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.23 _ _ false diff --git a/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat index 86c6bc64..91af8ceb 100644 --- a/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : # method : CASPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \Sigma_u^- _ 5.07 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.07 _ _ false diff --git a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat index a70928cf..46a51929 100644 --- a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Dalton # method : CC2,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \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 83a877cd..cdf65e3f 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 @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),6-31+G(d) -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \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 2b4bda28..40840bcd 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pV5Z -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \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 c629cd9b..d0b19142 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \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 9b640d99..5a263733 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \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 88949653..2601f7de 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \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 62e2eb24..75646bbe 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 @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(FC),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \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 2cbcab3a..89513297 100644 --- a/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(Full),aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \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 938894dc..d3dad41b 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 @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CC3(Full),d-aug-cc-pVQZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \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 940d8257..7a4c2bfb 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 1 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 3b9d10fb..894178ae 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 1 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 c59b403e..fe8d3401 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 1 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 8e275512..1a17f705 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 1 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 6416369c..fd34bab4 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 1 1 \Sigma_u^- _ 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 c838bc9c..0f4f767c 100644 --- a/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Dalton # method : CCSDR(3),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \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 84548679..0cb64c20 100644 --- a/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : CFOUR # method : CCSDT-3,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \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 fe912a78..026572b2 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 1 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 dbd16c39..b49a2d6b 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 1 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 1b6221e4..b0f5d9f9 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 1 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 f1ee633f..3c37c976 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 1 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 90847245..8f6ea5fd 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 1 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 6d4577a2..587603f1 100644 --- a/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Dalton # method : CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \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 653657ec..63dbdd88 100644 --- a/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Gaussian # method : CIS(D),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \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 465b552f..be90ff9d 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 1 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 afedbe3b..bd3fbbd6 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 1 1 \Sigma_u^- _ 5.26 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.26 _ _ false diff --git a/static/data/fluo/cyanogen_NEVPT2_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_NEVPT2_aug-cc-pVTZ.dat deleted file mode 100644 index 297db1dc..00000000 --- a/static/data/fluo/cyanogen_NEVPT2_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : MOLPRO -# method : NEVPT2,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# 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 \Sigma_u^- _ 4.97 _ _ false diff --git a/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat index c850c6bd..4e3e4ec5 100644 --- a/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \Sigma_u^- _ 5.14 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.14 _ _ false diff --git a/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat index ef0b4f51..a23197e8 100644 --- a/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Molpro # method : PC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \Sigma_u^- _ 4.97 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 4.97 _ _ false diff --git a/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat index 26b61271..d56becbc 100644 --- a/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVDZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \Sigma_u^- _ 5.17 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.17 _ _ false diff --git a/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat index 7181897a..92c37d06 100644 --- a/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : Molpro # method : SC-NEVPT2(8,8),aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \Sigma_u^- _ 5.01 _ _ false + 1 1 A_1 2 1 \Sigma_u^- _ 5.01 _ _ 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 8ad3bfb6..41946866 100644 --- a/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,10 +2,10 @@ # Comment : # code : ORCA # method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ +# geom : CC3,aug-CC-pVTZ # DOI : 10.1021/acs.jctc.9b01216,true # 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 \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 c89778fd..d1f397b6 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 1 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 e5c7f1ff..4a5f2b31 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 1 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/cyanogen_TBE_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat deleted file mode 100644 index 37de41a3..00000000 --- a/static/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Cyanogen -# Comment : -# code : -# method : TBE,aug-cc-pVTZ -# geom : CC3/aug-CC-pVTZ -# DOI : 10.1021/acs.jctc.9b01216,true - -# 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 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 _ _ false