diff --git a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat index 95674e01..ec1b320c 100644 --- a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.64 _ _ true + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ true 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.17 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.53 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false diff --git a/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat index 5378a8f0..43f430eb 100644 --- a/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat @@ -9,10 +9,10 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.47 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.47 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.33 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.77 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.77 _ _ false diff --git a/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat index 13764732..6d502188 100644 --- a/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat @@ -9,10 +9,10 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.24 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.24 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.92 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.92 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.38 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.04 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.73 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.73 _ _ false diff --git a/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat index bc70e5f9..63869b39 100644 --- a/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat @@ -9,10 +9,10 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.00 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.00 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.97 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.97 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.20 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.68 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.68 _ _ false diff --git a/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat index a2cbafdc..fcf1a389 100644 --- a/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat @@ -9,10 +9,10 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.2 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.45 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.45 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.26 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.81 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.81 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.75 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.75 _ _ false diff --git a/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat index 52fa047b..ec08c609 100644 --- a/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat @@ -9,10 +9,10 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.11 92.5 0.002 false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.31 90.9 _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.31 90.9 _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.45 93.5 0.000 false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.04 93.8 0.132 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.04 93.8 0.132 false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.51 98.2 _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 98.8 _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.13 98.3 _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.83 98.4 _ true + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.83 98.4 _ false diff --git a/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat index 7b1861cb..cb3e4d9b 100644 --- a/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CCCSDT-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};n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.32 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.32 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.46 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false diff --git a/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat index 68c8f7f2..8c52758f 100644 --- a/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat @@ -9,10 +9,10 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.52 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.52 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.67 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.22 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.61 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.96 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.96 _ _ false diff --git a/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat index 2b2b3aab..fc6dbcb8 100644 --- a/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CCSDR(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};n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.33 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.33 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.47 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false diff --git a/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat index 0c9d8b14..1df4aa87 100644 --- a/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat @@ -9,10 +9,10 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.39 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.39 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.55 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.81 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat index 2d477797..e8799126 100644 --- a/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat @@ -9,10 +9,10 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.74 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.74 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.94 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.91 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.63 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.97 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.97 _ _ false diff --git a/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat index 77f2ff0a..2e78ac0e 100644 --- a/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat @@ -9,10 +9,10 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.52 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.52 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.51 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.03 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.89 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.89 _ _ false diff --git a/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 62dfa513..b48848d6 100644 --- a/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -9,10 +9,10 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.39 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.39 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.58 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.60 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.85 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.85 _ _ false diff --git a/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 08019d40..450fade3 100644 --- a/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -9,10 +9,10 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.58 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.58 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.72 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.22 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.52 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.99 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.99 _ _ false diff --git a/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat index fc30d224..2b7ace0f 100644 --- a/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat @@ -9,10 +9,10 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.56 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.56 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.63 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.52 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.95 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.95 _ _ false diff --git a/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat index a0cb80c7..5df25586 100644 --- a/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -9,10 +9,10 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.01 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.01 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.48 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.06 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.7 _ _ true + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.7 _ _ false diff --git a/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat b/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat index 3a97b173..2f4194bb 100644 --- a/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat @@ -9,10 +9,10 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.09 92.5 0.002 false - 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) _ 90.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.27 90.9 _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.44 93.5 0.000 false - 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.03 93.8 0.132 false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.03 93.8 0.132 false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.49 98.2 _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 98.8 _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.12 98.3 _ false - 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) _ 98.4 _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 6.81 98.4 _ false diff --git a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat index 372149bc..c8940d37 100644 --- a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.77 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.77 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.91 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false diff --git a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat index 17aebe89..359a16cf 100644 --- a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.66 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.66 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ false 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false diff --git a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat index b32252c7..75c98452 100644 --- a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.55 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.55 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ false diff --git a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat index 0bf5f0e4..29cde2c9 100644 --- a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.21 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.70 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.84 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.84 _ _ false 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat index 1fcad2d0..a2e1c950 100644 --- a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 92.2 1.115 false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 65.3 _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.78 93.6 0.009 false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.78 93.6 0.009 false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.86 93.5 _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false diff --git a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat index 613b99c9..563024d3 100644 --- a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat @@ -10,5 +10,5 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.80 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.80 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false diff --git a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat index 8206d4e6..d2a724bd 100644 --- a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.95 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false diff --git a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat index 9701f8f5..ed9086c3 100644 --- a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat @@ -10,5 +10,5 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.79 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.79 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false diff --git a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat index 30dbf39a..4a003b09 100644 --- a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.85 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.85 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.68 _ _ false 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat index 6cbd9ed4..dd191bf5 100644 --- a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.31 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.80 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.80 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat index 79e5024c..b3e5eca4 100644 --- a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.88 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.88 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.05 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.93 _ _ false 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 9659c12d..2dc11390 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.93 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.86 _ _ false 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 236071a4..7834580f 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 6.03 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.20 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat index ea59b3ea..646b15fa 100644 --- a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.98 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.16 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat index caf290e0..0488a75b 100644 --- a/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_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 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.90 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.90 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.01 _ _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.53 _ _ false 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false diff --git a/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat index 8ecd314c..26c274bc 100644 --- a/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 92.2 1.115 false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 65.3 _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.79 93.6 0.009 false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.79 93.6 0.009 false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 93.5 _ false 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false diff --git a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat index 606bd3e8..ca86f882 100644 --- a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -10,16 +10,16 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.62 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.62 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.33 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.52 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ true diff --git a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index 48e7458c..ac669092 100644 --- a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -10,13 +10,13 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.33 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.56 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.56 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.85 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.26 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.26 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 _ _ true diff --git a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat index 277391bb..85408350 100644 --- a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -10,13 +10,13 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.49 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.49 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5.92 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5.89 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.19 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.19 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ true diff --git a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat index 602ede57..51235281 100644 --- a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat @@ -10,16 +10,16 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.56 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.56 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.27 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ true 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ true diff --git a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat index ca7d373c..2684db6e 100644 --- a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat @@ -8,17 +8,18 @@ # 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 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 85.8 _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 90.3 _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.63 92.7 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 85.8 0.000 false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 90.3 0.067 false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.63 92.7 _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 84.7 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 83.8 _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.04 92.8 _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.07 92.5 _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.32 91.9 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.32 91.9 _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 90.2 _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 87.5 _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ true 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ true @@ -27,4 +28,3 @@ 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ true 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ true diff --git a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index d9a34358..489815db 100644 --- a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -10,13 +10,13 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.66 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.66 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.06 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.35 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat index 59c5cb00..99703fb8 100644 --- a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -10,16 +10,16 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.30 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.98 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.72 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.72 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 7.05 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ true 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ true diff --git a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index 98f6bdcb..ae7cc1fa 100644 --- a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -10,13 +10,13 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.67 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.67 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.08 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.11 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.37 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.37 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false diff --git a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat index aad21a22..bebbdce4 100644 --- a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat @@ -10,16 +10,16 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.70 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.14 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.38 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.41 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.41 _ _ false 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ true 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ true diff --git a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat index 68906147..c1d4c6a3 100644 --- a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -10,16 +10,16 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.67 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.67 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.42 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 7.06 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.35 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.35 _ _ false 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ true 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true diff --git a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat index 4dd5645a..8d5d770f 100644 --- a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -10,16 +10,16 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.69 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.69 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.11 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.08 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.34 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.34 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true diff --git a/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 9ab3a7db..f24b1d54 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -10,16 +10,16 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.69 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.69 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.11 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.31 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ true 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ true diff --git a/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index a7c2d1b7..a6e23ac1 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -10,16 +10,16 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.81 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.23 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.31 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.44 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ true 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true diff --git a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat index 065588af..c002bae1 100644 --- a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -10,16 +10,16 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.75 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.75 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.18 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.15 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.37 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.37 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.49 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ true 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true diff --git a/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat index 6673425c..f26986ae 100644 --- a/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat @@ -8,17 +8,18 @@ # 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 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 90.3 _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.65 92.7 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 0.000 false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 90.3 0.067 false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.65 92.7 _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 84.7 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 83.8 _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 92.8 _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.09 92.5 _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.33 91.9 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.33 91.9 _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 87.5 _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ true 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ true @@ -27,4 +28,3 @@ 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ true 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ true diff --git a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat index 0b6351e5..46fe4b83 100644 --- a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 5.73 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 5.73 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.78 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat index 8b99b17a..b8f19861 100644 --- a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.08 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.08 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.69 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false diff --git a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat index 76dac5bf..0c8c2ad8 100644 --- a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.50 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 2.55 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.42 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.42 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.59 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false diff --git a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat index dccbaff8..6f8d20db 100644 --- a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 5.72 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 5.72 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat index 96ca7071..160bb963 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.75 93.2 0.000 false 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.26 0.3 0.000 false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.26 92.4 0.038 false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.26 92.4 0.038 false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.88 99.2 _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 98.5 _ false diff --git a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat index 129c7d8e..b5b5bd05 100644 --- a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.51 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.29 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.29 _ _ false diff --git a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat index bc1807bb..b553bd0d 100644 --- a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD(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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.33 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat index 2ac6a15b..5443b61c 100644 --- a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.25 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.25 _ _ false diff --git a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat index 96afd1da..03244e22 100644 --- a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.76 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.30 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.30 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.85 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat index 814f2c8a..f477b949 100644 --- a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 5.81 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.91 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false diff --git a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat index 1a449928..4ea8250e 100644 --- a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SCS-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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.87 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.07 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 2d41f15b..de565a20 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.09 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.91 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index a881286e..34cc66ed 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.27 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.08 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat index 8686a1da..a443e267 100644 --- a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.93 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.25 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.25 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.13 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false diff --git a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat index b3d3b3de..01cda027 100644 --- a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_STEOM-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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.56 _ _ false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.26 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.26 _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.75 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false diff --git a/static/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat index f677b034..b9c288d8 100644 --- a/static/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 93.2 0.000 false 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.33 0.3 0.000 false - 1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.27 92.4 0.038 false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}) 6.27 92.4 0.038 false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.88 99.2 _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.5 _ false diff --git a/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat index f1836f95..705358e1 100644 --- a/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ true 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.49 _ _ true 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.81 _ _ true diff --git a/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat index b0abf044..d56679f1 100644 --- a/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.28 _ _ true 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.62 _ _ true diff --git a/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat index 68f4fa31..14f81ac3 100644 --- a/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ true 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.06 _ _ true 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.42 _ _ true diff --git a/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat index 4d0eafdd..c61cd976 100644 --- a/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ true 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.47 _ _ true 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat index aef705d6..7e9b03da 100644 --- a/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat @@ -9,5 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 91.5 _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 63.7 _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 63.7 _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.36 97.5 _ true 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.0 _ true diff --git a/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat index ae90704c..5b283aa3 100644 --- a/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CCCSDT-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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ true diff --git a/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat index d02854ce..db444241 100644 --- a/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CCSD(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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ true 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 _ _ true 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ true diff --git a/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat index 9ed8620c..9f91d1d0 100644 --- a/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ true diff --git a/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat index 818b0772..d15349cb 100644 --- a/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ true 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.31 _ _ true 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ true diff --git a/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat index 9ed776b3..6e8a1432 100644 --- a/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.69 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ true 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.64 _ _ true 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ true diff --git a/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat index 59c0ef0c..64286cbe 100644 --- a/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_SCS-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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.59 _ _ true 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 6dba490f..7712c812 100644 --- a/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 _ _ true 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ true diff --git a/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 11ff5192..af75427f 100644 --- a/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ true 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ true 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat index 64e415af..a96fcfee 100644 --- a/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_SOS-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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ true 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ true 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat index 051238d9..47271007 100644 --- a/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat @@ -9,5 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 91.5 _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 63.7 _ true + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 63.7 _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.36 97.5 _ true 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.0 _ true