diff --git a/static/data/abs/acrolein_TBE_CBS_double.dat b/static/data/abs/acrolein_TBE_CBS_double.dat index 7636c323..3225bacb 100644 --- a/static/data/abs/acrolein_TBE_CBS_double.dat +++ b/static/data/abs/acrolein_TBE_CBS_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime _ 7.87 75 _ false + 1 1 A^\prime 3 1 A^\prime double 7.87 75 _ false diff --git a/static/data/abs/benzene_TBE_CBS_double.dat b/static/data/abs/benzene_TBE_CBS_double.dat index aa55d64c..7581c247 100644 --- a/static/data/abs/benzene_TBE_CBS_double.dat +++ b/static/data/abs/benzene_TBE_CBS_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} _ 8.28 73 _ false - 1 1 A_{1g} 2 1 A_{1g} _ 10.54 _ _ false + 1 1 A_{1g} 1 1 E_{2g} double 8.28 73 _ false + 1 1 A_{1g} 2 1 A_{1g} double 10.54 _ _ false diff --git a/static/data/abs/beryllium_TBE_CBS_double.dat b/static/data/abs/beryllium_TBE_CBS_double.dat index 062736be..e5646184 100644 --- a/static/data/abs/beryllium_TBE_CBS_double.dat +++ b/static/data/abs/beryllium_TBE_CBS_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D _ 7.06 34 _ false + 1 1 S 1 1 D double 7.06 34 _ false diff --git a/static/data/abs/butadiene_TBE_CBS_double.dat b/static/data/abs/butadiene_TBE_CBS_double.dat index c60de07d..0b5f698f 100644 --- a/static/data/abs/butadiene_TBE_CBS_double.dat +++ b/static/data/abs/butadiene_TBE_CBS_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g _ 6.50 75 _ false + 1 1 A_g 2 1 A_g double 6.50 75 _ false diff --git a/static/data/abs/carbon_dimer_TBE_CBS_double.dat b/static/data/abs/carbon_dimer_TBE_CBS_double.dat index 0acf1371..75b7c8a4 100644 --- a/static/data/abs/carbon_dimer_TBE_CBS_double.dat +++ b/static/data/abs/carbon_dimer_TBE_CBS_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g _ 2.06 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ _ 2.40 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g double 2.06 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ double 2.40 0 _ false diff --git a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat index e7ded0b4..ebf59b4e 100644 --- a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.32 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.83 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 12.03 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.03 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.83 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat index be01191b..ca26be36 100644 --- a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.32 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.83 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 12.03 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.03 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.83 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat index ae85e13e..e1d550d5 100644 --- a/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.46 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.05 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.58 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.79 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.05 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.58 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.79 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.21 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.38 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.18 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.56 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.56 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat index 17d6c243..99d45a5f 100644 --- a/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.46 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.05 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.58 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.79 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.05 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.58 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.79 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.21 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.38 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.18 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.56 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.56 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat index 8380a583..f91cdec4 100644 --- a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.73 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.79 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.33 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.56 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.56 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.29 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat index de2b1e90..74d7b153 100644 --- a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.73 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.79 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.33 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.56 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.56 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.29 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat index baec4128..a7a68265 100644 --- a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.64 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.11 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.63 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.83 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.83 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.60 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat index 018ebf34..e62919f5 100644 --- a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.64 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.11 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.63 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.83 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.83 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.60 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat index eacd8fd0..acd94a6c 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.85 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.42 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.57 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.85 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.42 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.57 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.42 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat index 13b9291f..b60a73f2 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.46 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.91 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.47 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.64 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.91 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.47 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.64 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.45 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat index 2cc6f5aa..522ab808 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.74 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.35 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.48 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.74 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.35 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.48 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.35 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.35 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat index e6300942..b052ba3a 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.72 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.34 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.46 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.46 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.33 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat index 82b3826f..183880b0 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.72 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.34 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.46 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.46 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.34 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.34 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat index 85ff12f5..67c4d340 100644 --- a/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.19 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.28 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.89 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.53 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.83 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.89 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.83 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.33 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat index bbf63368..bd0b9b4e 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.12 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.92 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.48 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.74 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.74 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.31 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.37 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.89 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.39 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.39 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat index 03349525..eb1a7c83 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.47 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.90 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.46 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.63 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.63 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.31 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.44 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.44 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat index 06c74fe0..12b4527c 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.94 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.49 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.69 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.69 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.45 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat index 44e2f144..e0810373 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.94 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.49 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.69 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.69 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.45 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat index da49aaf6..66614cae 100644 --- a/static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.72 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.33 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.46 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.46 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.33 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat index edd74d18..4d2dee06 100644 --- a/static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.72 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.33 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.46 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.46 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.33 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat index 78708b4d..ddd6a7f8 100644 --- a/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat @@ -11,6 +11,6 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.52 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.99 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.53 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.73 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.73 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat index bb2bba77..e74295ac 100644 --- a/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat @@ -11,6 +11,6 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.51 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.02 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.55 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.76 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.55 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.76 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat index bb9c2e86..7c8f7f5f 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat @@ -11,10 +11,10 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.92 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.51 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.75 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.75 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.41 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat index 27ff066a..21724d10 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat @@ -11,10 +11,10 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.22 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.90 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.56 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.85 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.56 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.85 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.40 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.35 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.35 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat index bcef7c41..bf6e1828 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat @@ -11,10 +11,10 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.93 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.51 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.76 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.93 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.76 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.42 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat index 743d5d47..2e59e32d 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat @@ -11,10 +11,10 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.93 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.96 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.52 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.72 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.72 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.48 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat index 0dfb3bd2..a19868c5 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat @@ -11,10 +11,10 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.67 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.92 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.57 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.86 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.57 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.86 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.47 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.39 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.36 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.36 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat index 1d90b5da..86adf746 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat @@ -11,10 +11,10 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.18 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.94 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.52 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.77 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.77 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.43 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.42 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat index 47e8e106..c26ca1dd 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat @@ -11,10 +11,10 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.48 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.94 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.95 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.51 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.69 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.69 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.49 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.49 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat index 2529b8d5..83689719 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat @@ -11,10 +11,10 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.99 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.54 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.74 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.74 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.50 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat index 41302c10..2dbd7305 100644 --- a/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.59 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.22 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.75 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.96 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.96 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.71 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ false diff --git a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat index 517ff786..24d3c7e0 100644 --- a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.78 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.48 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.71 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 12.06 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.06 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.98 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ false diff --git a/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat index 818d0b5f..5f74808c 100644 --- a/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.32 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.83 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 12.03 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.03 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.83 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false diff --git a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat index 5c7f3ae1..66118ffb 100644 --- a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.05 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.16 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.94 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.52 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.76 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.76 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.46 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.83 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.41 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false diff --git a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat index 7953a2d9..195fa61f 100644 --- a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat @@ -11,9 +11,9 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.50 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.96 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.53 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.70 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.70 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.49 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.29 _ _ false diff --git a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat index 1bd37584..a4b5d8a7 100644 --- a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.92 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.95 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.52 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.72 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.72 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.27 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.80 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.47 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false diff --git a/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat index 02f6f539..a89c6624 100644 --- a/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.55 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.14 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.75 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 12.00 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.14 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.00 _ _ false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.73 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false diff --git a/static/data/abs/carbon_monoxide_TBE(Full)_CBS.dat b/static/data/abs/carbon_monoxide_TBE(Full)_CBS.dat index 90b82326..a23bec9e 100644 --- a/static/data/abs/carbon_monoxide_TBE(Full)_CBS.dat +++ b/static/data/abs/carbon_monoxide_TBE(Full)_CBS.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 93.1 0.168 false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 93.3 _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.80 91.5 0.003 false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.42 92.9 0.200 false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.55 92.4 0.106 false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.200 false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.106 false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.28 98.4 _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 97.5 _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.37 98.0 _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false diff --git a/static/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat index 493d5f03..a00bbc86 100644 --- a/static/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.168 false 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 93.3 _ false 1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.95 91.5 0.003 false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.52 92.9 0.200 false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.72 92.4 0.106 false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.200 false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.106 false 1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false 1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 98.4 _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 97.5 _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.47 98.0 _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false diff --git a/static/data/abs/carbon_monoxide_exp.dat b/static/data/abs/carbon_monoxide_exp.dat index 09877897..7723f963 100644 --- a/static/data/abs/carbon_monoxide_exp.dat +++ b/static/data/abs/carbon_monoxide_exp.dat @@ -11,11 +11,11 @@ 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.51 _ _ false 1 1 \Sigma^+ 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma^+ 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false - 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.78 _ _ false - 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.40 _ _ false - 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 11.53 _ _ false + 1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.78 _ _ false + 1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.40 _ _ false + 1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.53 _ _ false 1 1 \Sigma^+ 1 3 \Pi (n \rightarrow \pi^\star) 6.32 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.51 _ _ false 1 1 \Sigma^+ 1 3 \Delta (\pi \rightarrow \pi^\star) 9.36 _ _ false 1 1 \Sigma^+ 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.4 _ _ false + 1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.4 _ _ false diff --git a/static/data/abs/carbon_trimer_TBE_CBS_double.dat b/static/data/abs/carbon_trimer_TBE_CBS_double.dat index 233a2bff..246fad00 100644 --- a/static/data/abs/carbon_trimer_TBE_CBS_double.dat +++ b/static/data/abs/carbon_trimer_TBE_CBS_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g _ 5.23 1 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ _ 5.86 1 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g double 5.23 1 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ double 5.86 1 _ false diff --git a/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat index 830bcb77..5d0984fd 100644 --- a/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.46 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.12 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 0.98 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.05 _ _ false diff --git a/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat index dbeb49c7..5c659c6e 100644 --- a/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.44 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 0.95 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.34 _ _ false diff --git a/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat index 7bf30ebb..bb4e7a57 100644 --- a/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.41 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.76 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.76 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 0.91 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.62 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.62 _ _ false diff --git a/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat index 43dc3f82..c6860d2d 100644 --- a/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.27 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.27 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.15 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.20 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.20 _ _ false diff --git a/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat index 8f191ad4..bf880cbf 100644 --- a/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.57 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.33 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.33 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.19 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.26 _ _ false diff --git a/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat index 346c3bd1..5fef9765 100644 --- a/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.57 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.34 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.34 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.19 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.28 _ _ false diff --git a/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat index f7f331d0..a9ffb5b2 100644 --- a/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.36 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.36 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.21 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.29 _ _ false diff --git a/static/data/abs/ccl2_CC3_6-31+G(d).dat b/static/data/abs/ccl2_CC3_6-31+G(d).dat index a5c891b6..d7b8ab66 100644 --- a/static/data/abs/ccl2_CC3_6-31+G(d).dat +++ b/static/data/abs/ccl2_CC3_6-31+G(d).dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.71 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.46 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.46 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.10 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.41 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat b/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat index 6ec47f38..e14a841c 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.36 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.36 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.21 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.29 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat index 98021d63..95743362 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.69 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.40 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.40 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.20 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.34 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat index a027a653..07742c7a 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.60 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.37 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.37 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.21 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.30 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.30 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat index 9df13463..b9c36d05 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.61 _ 0.002 false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.35 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.35 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.20 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.28 _ _ false diff --git a/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat index 9ae6d325..590f9338 100644 --- a/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDR(3)_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 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.37 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.37 _ _ false diff --git a/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat index d0413734..b21921f8 100644 --- a/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDT-3_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 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.61 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.41 _ _ false diff --git a/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat b/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat index 9780b7aa..c912794d 100644 --- a/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.70 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.47 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.47 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.11 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.42 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.42 _ _ false diff --git a/static/data/abs/ccl2_CCSDT_6-31+G(d).dat b/static/data/abs/ccl2_CCSDT_6-31+G(d).dat index 9029bb0e..d58f8a1f 100644 --- a/static/data/abs/ccl2_CCSDT_6-31+G(d).dat +++ b/static/data/abs/ccl2_CCSDT_6-31+G(d).dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.70 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.44 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.44 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.09 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.38 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.38 _ _ false diff --git a/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat index b763a191..2ead89da 100644 --- a/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.69 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.39 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.39 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.19 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.31 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.31 _ _ false diff --git a/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat index 9ff3b61d..b1d627d5 100644 --- a/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.60 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.33 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.33 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.19 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.26 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.26 _ _ false diff --git a/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat index 8e7c961a..58936bff 100644 --- a/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.61 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.57 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.57 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.11 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.45 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.45 _ _ false diff --git a/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat index c1885d2a..617e56c5 100644 --- a/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.20 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.20 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.09 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.24 _ _ false diff --git a/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat index ceee1004..7650b57a 100644 --- a/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.36 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.27 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.27 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 0.84 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.17 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.17 _ _ false diff --git a/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat b/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat index 7ee6bb11..3012d8b1 100644 --- a/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.68 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.46 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.46 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.22 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.36 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.36 _ _ false diff --git a/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index d2b5e115..be043b41 100644 --- a/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.64 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.50 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.50 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.23 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.46 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.46 _ _ false diff --git a/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 2f885173..1deb27ca 100644 --- a/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.29 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.06 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.29 _ _ false diff --git a/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index d3973d24..ddb47a4f 100644 --- a/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.50 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.50 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.16 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.48 _ _ false diff --git a/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index da3cc3d0..9f7a5311 100644 --- a/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.67 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.61 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.61 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.27 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.59 _ _ false diff --git a/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat index 3562e21a..a3458e62 100644 --- a/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_STEOM-CCSD_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{V};\sigma \rightarrow \pi^\star) 2.35 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.33 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.23 _ _ false diff --git a/static/data/abs/ccl2_TBE(Full)_CBS.dat b/static/data/abs/ccl2_TBE(Full)_CBS.dat index a28c4708..aaa1d68f 100644 --- a/static/data/abs/ccl2_TBE(Full)_CBS.dat +++ b/static/data/abs/ccl2_TBE(Full)_CBS.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.57 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.41 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.23 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.32 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.32 _ _ false diff --git a/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat b/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat index 11a95647..5cc56ad1 100644 --- a/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 93.7 _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.40 88.3 _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}) 4.40 88.3 _ false 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.22 98.6 _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.31 96.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V}) 4.31 96.1 _ false diff --git a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat index 57a76885..aa50470e 100644 --- a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat index acbe24db..49a04161 100644 --- a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat index 78f02777..704d949e 100644 --- a/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.79 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat index 776444f2..fb793ce8 100644 --- a/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.79 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat index e823dc4c..08871cde 100644 --- a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.16 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.16 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.74 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat index 9830cc39..da46f5c3 100644 --- a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.16 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.16 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.74 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false diff --git a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat index 14ba9e92..fcfea64b 100644 --- a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.32 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.86 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.83 _ _ false diff --git a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat index 4630a629..5f1a6d3a 100644 --- a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.32 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.86 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.83 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_6-31+G(d).dat b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat index da8efd60..6abbfcc3 100644 --- a/static/data/abs/dinitrogen_CC3_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.46 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.29 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat index 7532f705..7432d529 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat index b0c63048..f02a84ea 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat index 0b916feb..609e2ac6 100644 --- a/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.36 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.36 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.33 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.04 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat index a5a2cf7c..e91da60a 100644 --- a/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.35 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.35 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.06 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat index a6308d22..57a487f1 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.43 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.43 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat index aacbd9ad..813d6417 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.97 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat index 3c0ffa50..a785db5b 100644 --- a/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.48 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.26 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat index 3d599dd8..66ec7b1f 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false diff --git a/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat index 43b92d1c..02d963f5 100644 --- a/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.41 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.41 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.00 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.44 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.15 _ _ false diff --git a/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat index 0f6bec19..341f0f1e 100644 --- a/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.66 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.66 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.85 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.67 _ _ false diff --git a/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat index 28a51d87..06a12f85 100644 --- a/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false diff --git a/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat index d77f1d18..590b740c 100644 --- a/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.37 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.37 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.09 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.56 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.13 _ _ false diff --git a/static/data/abs/dinitrogen_TBE(Full)_CBS.dat b/static/data/abs/dinitrogen_TBE(Full)_CBS.dat index 585eed78..d4f41d71 100644 --- a/static/data/abs/dinitrogen_TBE(Full)_CBS.dat +++ b/static/data/abs/dinitrogen_TBE(Full)_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 92.6 _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.91 97.2 _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.000 false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.30 92.2 _ false diff --git a/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat index 2aaee883..17e240fa 100644 --- a/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 92.6 _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.98 92.2 _ false diff --git a/static/data/abs/ethylene_TBE_CBS_double.dat b/static/data/abs/ethylene_TBE_CBS_double.dat index f613a3bb..855aa3c6 100644 --- a/static/data/abs/ethylene_TBE_CBS_double.dat +++ b/static/data/abs/ethylene_TBE_CBS_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g _ 12.56 61 _ false + 1 1 A_g 2 1 A_g double 12.56 61 _ false diff --git a/static/data/abs/formaldehyde_TBE_CBS_double.dat b/static/data/abs/formaldehyde_TBE_CBS_double.dat index 26005076..c06523ca 100644 --- a/static/data/abs/formaldehyde_TBE_CBS_double.dat +++ b/static/data/abs/formaldehyde_TBE_CBS_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 _ 10.34 34 _ false + 1 1 A_1 3 1 A_1 double 10.34 34 _ false diff --git a/static/data/abs/glyoxal_TBE_CBS_double.dat b/static/data/abs/glyoxal_TBE_CBS_double.dat index ed39b195..1fedb17d 100644 --- a/static/data/abs/glyoxal_TBE_CBS_double.dat +++ b/static/data/abs/glyoxal_TBE_CBS_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g _ 5.54 1 _ false + 1 1 A_g 2 1 A_g double 5.54 1 _ false diff --git a/static/data/abs/hexatriene_TBE_CBS_double.dat b/static/data/abs/hexatriene_TBE_CBS_double.dat index 1660233a..a0ecaf8e 100644 --- a/static/data/abs/hexatriene_TBE_CBS_double.dat +++ b/static/data/abs/hexatriene_TBE_CBS_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g _ 5.75 67 _ false + 1 1 A_g 2 1 A_g double 5.75 67 _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat index 3ef08df1..07a5152f 100644 --- a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.97 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat index 7c6e3698..ae161147 100644 --- a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.97 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat index 042962cb..768f9a96 100644 --- a/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.88 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat index ccc6c4c5..f0b005c4 100644 --- a/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.88 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat index 5bbc97eb..d75ecd9f 100644 --- a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.79 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.79 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat index a32675cd..48e27fcc 100644 --- a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.79 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.79 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat index b9b357ce..94e6066d 100644 --- a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.96 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.96 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat index 57f06223..5c18c3ae 100644 --- a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.96 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.96 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat index 9e376e0a..3d4ded63 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.87 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat index a8bab191..3b7b8a22 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.87 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat index 424316bb..70b6938c 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.87 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat index be5b10ee..e28e45b6 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.87 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat index d45ce445..31aeda1d 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.87 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat index 59d28570..9e09383c 100644 --- a/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat +++ b/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat index f795af92..67880edc 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.82 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat index e91a8d2a..11628a77 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.89 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.89 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat index 7664afc1..1cb31c15 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat index fb00a0b7..354c338d 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat index bcae55f7..57f6f49c 100644 --- a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.88 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat index 724c5dc5..a9276c1c 100644 --- a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.83 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.83 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat index 7bd1a249..5f0638e4 100644 --- a/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.88 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat index ca7c4399..aa347870 100644 --- a/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat index 06c60bf9..922f8e58 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.85 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.85 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat index fe7e790b..9a924286 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.82 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat index 78e69638..c920c172 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat index 0301a84c..7318c5b7 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.82 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat index c94d9457..137b7a7a 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat index ac2c43ff..3e298ec1 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat index eead8694..a914b203 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.81 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.81 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat index 5bda56cf..b5b3d75d 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.88 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat index a70017f1..48514439 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.83 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.83 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat index 8ac79706..1a41b1a1 100644 --- a/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.91 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.91 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat index 2c8b1854..6f7485de 100644 --- a/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.98 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.98 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat index 730d987f..d5ec0ac1 100644 --- a/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.97 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false diff --git a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat index 954f6842..e051a362 100644 --- a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.82 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat index fedfd5a0..8ff5b578 100644 --- a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.88 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat index 3c606fa3..8b824762 100644 --- a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat index 821d9806..23a9a22e 100644 --- a/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.91 _ _ false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.91 _ _ false diff --git a/static/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat b/static/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat index 488c8316..a58e0db1 100644 --- a/static/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat +++ b/static/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.86 94.3 0.056 false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.86 94.3 0.056 false diff --git a/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat index 4e2a8de8..fd827922 100644 --- a/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};\pi \rightarrow 3p) 7.84 94.3 0.056 false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 94.3 0.056 false diff --git a/static/data/abs/nitrosomethane_TBE_CBS_double.dat b/static/data/abs/nitrosomethane_TBE_CBS_double.dat index e79d0eb7..8de2b4b5 100644 --- a/static/data/abs/nitrosomethane_TBE_CBS_double.dat +++ b/static/data/abs/nitrosomethane_TBE_CBS_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime _ 4.74 2 _ false + 1 1 A^\prime 2 1 A^\prime double 4.74 2 _ false diff --git a/static/data/abs/nitroxyl_TBE_CBS_double.dat b/static/data/abs/nitroxyl_TBE_CBS_double.dat index c8f0b5e0..41eddc43 100644 --- a/static/data/abs/nitroxyl_TBE_CBS_double.dat +++ b/static/data/abs/nitroxyl_TBE_CBS_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime _ 4.32 0 _ false + 1 1 A^\prime 2 1 A^\prime double 4.32 0 _ false diff --git a/static/data/abs/pyrazine_TBE_CBS_double.dat b/static/data/abs/pyrazine_TBE_CBS_double.dat index e47c8350..0aba6156 100644 --- a/static/data/abs/pyrazine_TBE_CBS_double.dat +++ b/static/data/abs/pyrazine_TBE_CBS_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g _ 8.04 12 _ false - 1 1 A_g 3 1 A_g _ 8.69 71 _ false + 1 1 A_g 2 1 A_g double 8.04 12 _ false + 1 1 A_g 3 1 A_g double 8.69 71 _ false diff --git a/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat index 7423b4f2..f320187e 100644 --- a/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.37 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.88 _ _ false diff --git a/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat index 126d8a78..0a547c52 100644 --- a/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.12 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.64 _ _ false diff --git a/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat index 7566892c..7e535fba 100644 --- a/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 1.87 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.40 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 1.87 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.40 _ _ false diff --git a/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat index 396cba54..1abb4481 100644 --- a/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.37 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.37 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.85 _ _ false diff --git a/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat index d1ed027c..2551a5a5 100644 --- a/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.15 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 _ _ false diff --git a/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat index 2f89c53e..76213923 100644 --- a/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.16 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 _ _ false diff --git a/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat index b203132b..a9ba1289 100644 --- a/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.15 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 _ _ false diff --git a/static/data/abs/silylidene_CC3_6-31+G(d).dat b/static/data/abs/silylidene_CC3_6-31+G(d).dat index 24d184d8..c77c6e23 100644 --- a/static/data/abs/silylidene_CC3_6-31+G(d).dat +++ b/static/data/abs/silylidene_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.14 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.88 _ _ false diff --git a/static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat b/static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat index 306ec4e0..a4fbca45 100644 --- a/static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.16 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.80 _ _ false diff --git a/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat index 378f0d02..d2b130b6 100644 --- a/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.18 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.81 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.18 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.81 _ _ false diff --git a/static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat index dfdabb93..8765aaa6 100644 --- a/static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.16 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.79 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.79 _ _ false diff --git a/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat index 9b2aa424..52b346bb 100644 --- a/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.78 _ 0.033 false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 2.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 _ 0.033 false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.15 _ _ false diff --git a/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat index ee7ceaea..180c4adf 100644 --- a/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.16 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.79 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.16 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.79 _ _ false diff --git a/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat index 5d183591..af8effe2 100644 --- a/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.17 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.17 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.80 _ _ false diff --git a/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat b/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat index bf5df98b..54c885ee 100644 --- a/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.10 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.88 _ _ false diff --git a/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat b/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat index 4ed47759..d411ead7 100644 --- a/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.10 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.10 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.88 _ _ false diff --git a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat index 98db6f94..50a5c31a 100644 --- a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.14 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.80 _ _ false diff --git a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat index e1fbd358..287b5a2f 100644 --- a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.12 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 _ _ false diff --git a/static/data/abs/silylidene_CCSDT_6-31+G(d).dat b/static/data/abs/silylidene_CCSDT_6-31+G(d).dat index 81a7efd4..283c1ee2 100644 --- a/static/data/abs/silylidene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/silylidene_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.11 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.87 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.11 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.87 _ _ false diff --git a/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat index d6500994..ca1300de 100644 --- a/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.15 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.80 _ _ false diff --git a/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat index 1b45db21..e4081942 100644 --- a/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.13 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.13 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 _ _ false diff --git a/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat index a7a9c34c..264e19a8 100644 --- a/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.29 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.29 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.88 _ _ false diff --git a/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat index 4e3e4de4..8e6c1872 100644 --- a/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.39 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.91 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.39 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.91 _ _ false diff --git a/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat index 3d7bed84..776ff38f 100644 --- a/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.09 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.66 _ _ false diff --git a/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat b/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat index fc9da643..4f7cf32f 100644 --- a/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.14 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.79 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.79 _ _ false diff --git a/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat b/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat index ce1ca0e0..44558a1e 100644 --- a/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.11 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.11 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 _ _ false diff --git a/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 5110ba7c..f39a679e 100644 --- a/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.35 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.91 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.91 _ _ false diff --git a/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 865bdc8c..4abcabb4 100644 --- a/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.24 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.87 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.87 _ _ false diff --git a/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 68e2e0ef..1fb06c0d 100644 --- a/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.35 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.98 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.98 _ _ false diff --git a/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 90aeaffe..ceec12bf 100644 --- a/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.35 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.94 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.94 _ _ false diff --git a/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat index 70b22ee5..0689c145 100644 --- a/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.21 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.81 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.21 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.81 _ _ false diff --git a/static/data/abs/silylidene_TBE(Full)_CBS.dat b/static/data/abs/silylidene_TBE(Full)_CBS.dat index 752e20b4..22f7e3d8 100644 --- a/static/data/abs/silylidene_TBE(Full)_CBS.dat +++ b/static/data/abs/silylidene_TBE(Full)_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.12 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.80 _ _ false diff --git a/static/data/abs/silylidene_TBE_aug-cc-pVTZ.dat b/static/data/abs/silylidene_TBE_aug-cc-pVTZ.dat index 2b16e3fd..f35a0ae7 100644 --- a/static/data/abs/silylidene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_TBE_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 3p) 2.11 92.3 _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 3.78 88.0 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}) 2.11 92.3 _ false + 1 1 A_1 1 1 B_2 (\mathrm{R}) 3.78 88.0 _ false diff --git a/static/data/abs/tetrazine_TBE_CBS_double.dat b/static/data/abs/tetrazine_TBE_CBS_double.dat index 228451c4..d7acc596 100644 --- a/static/data/abs/tetrazine_TBE_CBS_double.dat +++ b/static/data/abs/tetrazine_TBE_CBS_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g _ 4.60 1 _ false - 1 1 A_g 1 1 B_{3g} _ 6.14 1 _ false - 1 1 A_g 1 3 B_{3g} _ 5.51 6 _ false + 1 1 A_g 2 1 A_g double 4.60 1 _ false + 1 1 A_g 1 1 B_{3g} double 6.14 1 _ false + 1 1 A_g 1 3 B_{3g} double 5.51 6 _ false