From afb6d54e9620f54d9a8b5d7e43cce1e867c8244b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 22 Sep 2020 14:51:38 +0200 Subject: [PATCH] fix unwanted parenthesis --- static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/isobutene_TBE(Full)_CBS.dat | 2 +- static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_TBE(Full)_CBS.dat | 2 +- static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrrole_TBE(Full)_CBS.dat | 2 +- static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat | 2 +- static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/triazine_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/triazine_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat | 2 +- static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/triazine_TBE(Full)_CBS.dat | 2 +- static/data/abs/triazine_TBE_aug-cc-pVTZ.dat | 2 +- 54 files changed, 54 insertions(+), 54 deletions(-) diff --git a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat index ef6bdb9b..697387de 100644 --- a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_ADC(2)_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 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.43 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.97 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat index c9c1f1b8..ad642384 100644 --- a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.43 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.97 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat index c0c06fd9..1784dbdf 100644 --- a/static/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_ADC(2.5)_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 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat index d78fb90a..565fd879 100644 --- a/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.30 _ _ false diff --git a/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat index 11fdb9f1..5924346d 100644 --- a/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CC2_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 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.37 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.95 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat index 600c02f2..2fdf31c8 100644 --- a/static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.37 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.95 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat index 4d549f36..e81e64c9 100644 --- a/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CC3_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 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat index 35722d33..ca24dd4b 100644 --- a/static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat index 8c6419a3..529164ea 100644 --- a/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSD_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 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false diff --git a/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat index dde44a4b..2aab8dc5 100644 --- a/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CIS(D)_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 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.68 _ _ false diff --git a/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat index cb1bb18a..3cbfaa2b 100644 --- a/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_STEOM-CCSD_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 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.59 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.11 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false diff --git a/static/data/abs/isobutene_TBE(Full)_CBS.dat b/static/data/abs/isobutene_TBE(Full)_CBS.dat index da50436d..61d78b33 100644 --- a/static/data/abs/isobutene_TBE(Full)_CBS.dat +++ b/static/data/abs/isobutene_TBE(Full)_CBS.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.48 94.1 0.006 false 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 94.2 0.228 false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.54 98.9 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.54 98.9 _ false diff --git a/static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat b/static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat index 9ad6f0d8..c3ca5dfc 100644 --- a/static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_TBE_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 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 94.1 0.006 false 1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.01 94.2 0.228 false - 1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.53 98.9 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 98.9 _ false diff --git a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat index a7b02e41..743606cd 100644 --- a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat @@ -18,5 +18,5 @@ 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.59 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false diff --git a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat index 120ab217..d8740579 100644 --- a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -18,5 +18,5 @@ 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.59 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false diff --git a/static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat index 52eafcdc..054327a1 100644 --- a/static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat @@ -18,5 +18,5 @@ 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.57 _ _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.34 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.00 _ _ false diff --git a/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat index 97debc5b..9ac8e98b 100644 --- a/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -18,5 +18,5 @@ 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.18 _ _ false 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.52 _ _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.10 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.15 _ _ false diff --git a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat index 96bf8fb9..d18bf40b 100644 --- a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat @@ -21,7 +21,7 @@ 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.87 _ _ false 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.60 _ _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat index ae4ec088..e70a384d 100644 --- a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat @@ -20,7 +20,7 @@ 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.03 _ _ false 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.60 _ _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.19 _ _ false 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat index 11848ec3..b2cb1051 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat @@ -21,7 +21,7 @@ 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 _ _ false 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat index b8a87d21..672ff71a 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat @@ -20,7 +20,7 @@ 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat index e5fb60bd..1fcaf609 100644 --- a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat @@ -21,7 +21,7 @@ 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.20 _ _ false 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.70 _ _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 _ _ false 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat index 9ada4c81..6a7cd7d6 100644 --- a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat @@ -21,7 +21,7 @@ 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.85 _ _ false 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.41 _ _ false 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat index 0f1abeb2..b8d52188 100644 --- a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -17,7 +17,7 @@ 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.49 _ _ false 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.32 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false diff --git a/static/data/abs/pyrazine_TBE(Full)_CBS.dat b/static/data/abs/pyrazine_TBE(Full)_CBS.dat index ab6b16e8..54a9a094 100644 --- a/static/data/abs/pyrazine_TBE(Full)_CBS.dat +++ b/static/data/abs/pyrazine_TBE(Full)_CBS.dat @@ -21,7 +21,7 @@ 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.97 90.5 0.285 true 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.36 98.5 _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.39 97.6 _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 97.6 _ false 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.94 96.1 _ false 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 97.0 _ false 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false diff --git a/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat index 9558d411..2ddd51a4 100644 --- a/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat @@ -21,7 +21,7 @@ 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 90.5 0.285 true 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 98.5 _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.39 97.6 _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 97.6 _ false 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.93 96.1 _ false 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 97.0 _ false 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false diff --git a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat index 485f613d..6ae3b21c 100644 --- a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat index 4bd1f207..82724b34 100644 --- a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat index 45cefa01..95881463 100644 --- a/static/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.22 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.92 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.23 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false diff --git a/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat index c55ce72c..a1b87577 100644 --- a/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.14 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.89 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.11 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.11 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.29 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.69 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.26 _ _ false diff --git a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat index c5baaf8b..15c1b26f 100644 --- a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.23 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false diff --git a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat index c575f737..c05f4ac0 100644 --- a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.23 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false diff --git a/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat index a5044643..da05964c 100644 --- a/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.98 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.32 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat index e4f259b3..1430e536 100644 --- a/static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.98 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.32 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat index 239cb724..908222cf 100644 --- a/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat @@ -11,6 +11,6 @@ 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.28 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.01 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.28 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ false diff --git a/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat index 513ad0a4..66a26534 100644 --- a/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat @@ -11,6 +11,6 @@ 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.26 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.27 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.36 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.85 _ _ false diff --git a/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat index a84d3907..c044bb63 100644 --- a/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.34 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false diff --git a/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat index e0970252..ea22a377 100644 --- a/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.34 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.04 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.64 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat index 1f0eba03..53308153 100644 --- a/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.36 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.08 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.15 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.15 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.41 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false diff --git a/static/data/abs/pyrrole_TBE(Full)_CBS.dat b/static/data/abs/pyrrole_TBE(Full)_CBS.dat index 0da2ad95..bb5c9855 100644 --- a/static/data/abs/pyrrole_TBE(Full)_CBS.dat +++ b/static/data/abs/pyrrole_TBE(Full)_CBS.dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.27 92.9 _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.03 92.4 0.015 false 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.02 93.0 _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.23 92.5 0.164 false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.23 92.5 0.164 false 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.29 86.3 0.001 false 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.74 92.6 0.003 false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ false diff --git a/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat index 048eda3e..170b40c8 100644 --- a/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 92.9 _ false 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 92.4 0.015 false 1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.00 93.0 _ false - 1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.26 92.5 0.164 false + 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.26 92.5 0.164 false 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 86.3 0.001 false 1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 92.6 0.003 false 1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ false diff --git a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat index 4adfcbfb..c758050a 100644 --- a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat @@ -20,4 +20,4 @@ 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat index 7cf785aa..ec3929f0 100644 --- a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -20,4 +20,4 @@ 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat index 387437c2..0a932380 100644 --- a/static/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat @@ -20,4 +20,4 @@ 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.56 _ _ false 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false diff --git a/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat index ea3209fc..750930a9 100644 --- a/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -20,4 +20,4 @@ 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.27 _ _ false diff --git a/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat index 91607c29..fea91eb9 100644 --- a/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat @@ -21,4 +21,4 @@ 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat index 145b12ed..caba274c 100644 --- a/static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat @@ -21,4 +21,4 @@ 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat index e33b6329..98e88bf6 100644 --- a/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat @@ -21,4 +21,4 @@ 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat index 8efb2796..d8121b69 100644 --- a/static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat @@ -21,4 +21,4 @@ 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat index b1821caf..b76d40e0 100644 --- a/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat @@ -21,4 +21,4 @@ 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false diff --git a/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat index 6792377e..73042de9 100644 --- a/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat @@ -20,4 +20,4 @@ 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false diff --git a/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat index d2b45e25..72194261 100644 --- a/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -17,4 +17,4 @@ 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.60 _ _ false diff --git a/static/data/abs/triazine_TBE(Full)_CBS.dat b/static/data/abs/triazine_TBE(Full)_CBS.dat index 0ae85317..576b6176 100644 --- a/static/data/abs/triazine_TBE(Full)_CBS.dat +++ b/static/data/abs/triazine_TBE(Full)_CBS.dat @@ -21,4 +21,4 @@ 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 96.2 _ false 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 98.2 _ false 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 96.9 _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.61 97.6 _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 97.6 _ false diff --git a/static/data/abs/triazine_TBE_aug-cc-pVTZ.dat b/static/data/abs/triazine_TBE_aug-cc-pVTZ.dat index 7f774ced..6f39772e 100644 --- a/static/data/abs/triazine_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_TBE_aug-cc-pVTZ.dat @@ -21,4 +21,4 @@ 1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 96.2 _ false 1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 98.2 _ false 1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 96.9 _ false - 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.62 97.6 _ false + 1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 97.6 _ false