From d60a5fb2fc22778ce1f62dc9e530cdd029c6d81e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sat, 18 Jan 2020 17:44:46 +0100 Subject: [PATCH] Fix excitation for ketene --- static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/ketene_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/ketene_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_TBE_cbs.dat | 2 +- static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat | 2 +- 22 files changed, 22 insertions(+), 22 deletions(-) diff --git a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat index dda22ce6..e70d9be0 100644 --- a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_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_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false diff --git a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat index 4ddcbdc6..2328be32 100644 --- a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_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_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.87 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.67 _ _ false diff --git a/static/data/abs/ketene_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC(3)_aug-cc-pVTZ.dat index fe24be16..a23db73a 100644 --- a/static/data/abs/ketene_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CC(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_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.19 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.19 _ _ false diff --git a/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat index c0e95d20..0e46d501 100644 --- a/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_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_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.17 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.77 _ _ false diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat index 793f8b70..a83eb432 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.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 (\pi \rightarrow \pi^\star) 3.89 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.83 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.05 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.05 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.63 _ _ false diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat index ad24dd4b..f5c50921 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.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 (\pi \rightarrow \pi^\star) 3.88 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.00 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.19 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.19 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.81 _ _ false diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat index d22d824c..91c2886c 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.96 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.16 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.76 _ _ false diff --git a/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat index 2ccfef43..9b1a1279 100644 --- a/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.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 (\pi \rightarrow \pi^\star) 3.88 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.20 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.82 _ _ false diff --git a/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat index 9e8ef812..8fedb34f 100644 --- a/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -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 (\pi \rightarrow \pi^\star) 3.88 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.17 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.82 _ _ false diff --git a/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat index a1683254..face2969 100644 --- a/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_CC3_aug-cc-pVDZ.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 (\pi \rightarrow \pi^\star) 3.89 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.83 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.05 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.05 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.63 _ _ false diff --git a/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat index 4e0416f2..bbb86cee 100644 --- a/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_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_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.96 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.16 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.76 _ _ false diff --git a/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat index ed14f203..a658a5eb 100644 --- a/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSDT-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_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.20 _ _ false diff --git a/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat index 2e2274e9..d83d594e 100644 --- a/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.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 (\pi \rightarrow \pi^\star) 3.88 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.86 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.09 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.66 _ _ false diff --git a/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat index 33b93267..99e7baf0 100644 --- a/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSDT_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 (\pi \rightarrow \pi^\star) 3.87 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.99 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.2 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.2 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.6 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.8 _ _ false diff --git a/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat index 888f807b..32a758c4 100644 --- a/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_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_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.09 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.89 _ _ false diff --git a/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat index a18c7f6c..4346048f 100644 --- a/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_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_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.09 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false diff --git a/static/data/abs/ketene_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CIS(D-infty)_aug-cc-pVTZ.dat index 6e1efcf5..7de06b60 100644 --- a/static/data/abs/ketene_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CIS(D-infty)_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};\pi \rightarrow \pi^\star) 4.11 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.03 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false diff --git a/static/data/abs/ketene_STEOM_aug-cc-pVTZ.dat b/static/data/abs/ketene_STEOM_aug-cc-pVTZ.dat index fba6b02b..b18b7047 100644 --- a/static/data/abs/ketene_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_STEOM_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};\pi \rightarrow \pi^\star) 3.84 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.08 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false diff --git a/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat index 9fa4996a..f56e2439 100644 --- a/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.01 93.9 0.035 false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 94.4 _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 94.4 _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.77 91.0 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.6 _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.79 98.1 _ false diff --git a/static/data/abs/ketene_TBE_cbs.dat b/static/data/abs/ketene_TBE_cbs.dat index 01e5bb61..e5425dcd 100644 --- a/static/data/abs/ketene_TBE_cbs.dat +++ b/static/data/abs/ketene_TBE_cbs.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.06 93.9 0.035 false - 1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.19 94.4 _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.19 94.4 _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.77 91.0 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.6 _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 98.1 _ false diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat index 8a490c9b..7748a024 100644 --- a/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_exFCI_aug-cc-pVDZ.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 (\pi \rightarrow \pi^\star) 3.84 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.88 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.08 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.68 _ _ false diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat index 1cb90292..e0a383e1 100644 --- a/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_exFCI_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 (\pi \rightarrow \pi^\star) 3.86 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.18 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.18 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.77 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.79 _ _ false