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fix unwanted parenthesis

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This commit is contained in:
Mickaël Véril 2020-09-22 14:51:38 +02:00
parent e629f62519
commit afb6d54e96
54 changed files with 54 additions and 54 deletions
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2
static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat
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@ -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

2
static/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat
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@ -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

2
static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat
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@ -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

2
static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat
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@ -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

2
static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/isobutene_TBE(Full)_CBS.dat
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@ -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

2
static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat
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@ -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

2
static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat
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@ -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

2
static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat
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@ -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

2
static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat
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@ -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

2
static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/pyrazine_TBE(Full)_CBS.dat
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@ -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

2
static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat
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@ -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

2
static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat
View File

@ -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

2
static/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -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

2
static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat
View File

@ -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

2
static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat
View File

@ -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

2
static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat
View File

@ -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

2
static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat
View File

@ -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

2
static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat
View File

@ -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

2
static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -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

2
static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -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

2
static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat
View File

@ -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

2
static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat
View File

@ -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

2
static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -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

2
static/data/abs/pyrrole_TBE(Full)_CBS.dat
View File

@ -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

2
static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat
View File

@ -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

2
static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat
View File

@ -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

2
static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat
View File

@ -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

2
static/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat
View File

@ -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

2
static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat
View File

@ -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

2
static/data/abs/triazine_CC2_aug-cc-pVTZ.dat
View File

@ -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

2
static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat
View File

@ -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

2
static/data/abs/triazine_CC3_aug-cc-pVTZ.dat
View File

@ -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

2
static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat
View File

@ -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

2
static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat
View File

@ -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

2
static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat
View File

@ -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

2
static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -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

2
static/data/abs/triazine_TBE(Full)_CBS.dat
View File

@ -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

2
static/data/abs/triazine_TBE_aug-cc-pVTZ.dat
View File

@ -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