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Some index fixes in data excitations

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This commit is contained in:
Mickaël Véril 2020-09-21 17:03:58 +02:00
parent 5d4039ea3b
commit 1fe9de068b
92 changed files with 105 additions and 105 deletions
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4
static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat
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@ -16,9 +16,9 @@
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.48 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.07 _ _ false
1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.07 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true

2
static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat
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@ -16,7 +16,7 @@
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.05 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ true

2
static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat
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@ -16,7 +16,7 @@
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.33 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ true

4
static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat
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@ -16,9 +16,9 @@
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.49 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.83 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false
1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ true

4
static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat
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@ -16,9 +16,9 @@
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.13 82.6 _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 88.5 0.028 true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 85.3 _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 85.3 _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.89 84.8 _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 90.5 _ false
1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 90.5 _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 96.5 _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 97.2 _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 97.7 _ true

4
static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat
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@ -16,6 +16,6 @@
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.61 _ _ false
1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.61 _ _ false

4
static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat
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@ -16,9 +16,9 @@
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.91 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.64 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.98 _ _ false
1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.98 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ true

4
static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat
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@ -16,6 +16,6 @@
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.52 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false
1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false

4
static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat
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@ -16,9 +16,9 @@
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.68 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false
1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ true

4
static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat
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@ -16,9 +16,9 @@
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.90 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.11 _ _ false
1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.11 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ true

4
static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat
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@ -16,9 +16,9 @@
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.59 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.68 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.19 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false
1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.07 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true

4
static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
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@ -16,9 +16,9 @@
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.12 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false
1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.80 _ _ true

4
static/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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@ -16,9 +16,9 @@
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.93 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.76 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.39 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.87 _ _ false
1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.87 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.96 _ _ true

4
static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat
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@ -16,9 +16,9 @@
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.87 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.77 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.76 _ _ false
1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.76 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true

4
static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat
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@ -16,9 +16,9 @@
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 82.6 _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 88.5 0.028 true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 85.3 _ false
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 85.3 _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.92 84.8 _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.50 90.5 _ false
1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.50 90.5 _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 96.5 _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 97.2 _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 97.7 _ true

2
static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.79 85.3 _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.94 84.1 _ false
1 1 A_g 1 1 A_g (\mathrm{V};double) 6.02 0.0 _ true
1 1 A_g 2 1 A_g (\mathrm{V};double) 6.02 0.0 _ true
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 88.6 _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 88.4 0.471 true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 79.8 0.001 true

2
static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.89 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};double) 6.85 _ _ true
1 1 A_g 2 1 A_g (\mathrm{V};double) 6.85 _ _ true
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 _ _ true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ true

2
static/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 85.3 _ false
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.96 84.1 _ false
1 1 A_g 1 1 A_g (\mathrm{V};double) 4.57 0.0 _ true
1 1 A_g 2 1 A_g (\mathrm{V};double) 4.57 0.0 _ true
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 88.6 _ true
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 88.4 0.471 true
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.79 79.8 0.001 true

2
static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat
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@ -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) 6.12 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false

2
static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat
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@ -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) 6.07 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.54 _ _ false
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.47 _ _ false

2
static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat
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@ -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) 6.02 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.46 _ _ false

2
static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat
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@ -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) 6.16 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.26 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false

2
static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat
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@ -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) 6.22 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false

2
static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.87 _ _ false
1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true
1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_g 1 1 B_u (n \rightarrow3p) 7.73 _ _ false
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false

2
static/data/abs/glyoxal_CC3_6-31+G(d).dat
View File

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false
1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true
1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false
1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.72 _ _ false
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false

2
static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat
View File

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.75 _ _ true
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.75 _ _ true
1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_g 1 1 B_u (n \rightarrow3p) 7.74 _ _ false
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.50 _ _ false

2
static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat
View File

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false
1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false
1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true
1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.55 _ _ false
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false

2
static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat
View File

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true
1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_g 1 1 B_u (n \rightarrow3p) 7.72 _ _ false
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false

2
static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat
View File

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true
1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true
1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.67 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false

2
static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat
View File

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true
1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_g 1 1 B_u (n \rightarrow3p) 7.72 _ _ false
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false

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

@ -10,6 +10,6 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false
1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.30 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 7.26 _ _ true
1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 7.26 _ _ true
1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.74 _ _ false

2
static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat
View File

@ -10,6 +10,6 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false
1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.67 _ _ true
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.67 _ _ true
1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.79 _ _ false
1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.76 _ _ false

2
static/data/abs/glyoxal_CCSDT_6-31+G(d).dat
View File

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false
1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ true
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ true
1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.83 _ _ false
1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.74 _ _ false
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false

2
static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat
View File

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false
1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ true
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ true
1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false
1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.56 _ _ false
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false

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

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ true
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ true
1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false
1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.69 _ _ false
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false

2
static/data/abs/glyoxal_FCI_6-31+G(d).dat
View File

@ -10,5 +10,5 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.93 _ _ false
1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ true
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ true
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.54 _ _ false

2
static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat
View File

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false
1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false
1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ true
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ true
1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.64 _ _ false
1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.84 _ _ false
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false

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

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false
1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 88.3 _ false
1 1 A_g 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.60 0.5 _ true
1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.60 0.5 _ true
1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 83.9 _ false
1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.78 91.7 0.095 false
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.50 97.6 _ false

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

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false
1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.24 88.3 _ false
1 1 A_g 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.61 0.5 _ true
1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.61 0.5 _ true
1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.57 83.9 _ false
1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 91.7 0.095 false
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 97.6 _ false

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

@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ true
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 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

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

@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ true
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 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

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

@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ true
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 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

2
static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat
View File

@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ true
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 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

2
static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat
View File

@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 65.3 _ true
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 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

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

@ -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) 5.36 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ true
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 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false

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

@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true
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 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

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

@ -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) 5.33 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ true
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 B_g (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false

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

@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true
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 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

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

@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ true
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 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

2
static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ true
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 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

2
static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ true
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 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

2
static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true
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 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

2
static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ true
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 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

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

@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# 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 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 65.3 _ true
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 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

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

@ -12,7 +12,7 @@
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 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ true
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

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

@ -12,7 +12,7 @@
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 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ true
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

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

@ -12,7 +12,7 @@
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 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ true
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

2
static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat
View File

@ -12,7 +12,7 @@
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 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ 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 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

2
static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat
View File

@ -27,4 +27,4 @@
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 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ true
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ true

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

@ -12,7 +12,7 @@
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 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ true
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

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

@ -12,7 +12,7 @@
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 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true
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

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

@ -12,7 +12,7 @@
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 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true
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

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

@ -12,7 +12,7 @@
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 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 _ _ true
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

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

@ -12,7 +12,7 @@
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 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ true
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

2
static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -12,7 +12,7 @@
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 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true
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

2
static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -12,7 +12,7 @@
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 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ true
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

2
static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -12,7 +12,7 @@
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 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ 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 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

2
static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -12,7 +12,7 @@
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 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ true
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

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

@ -27,4 +27,4 @@
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 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ true
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ true

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

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.87 _ _ false
1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false

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

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.87 _ _ false
1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false

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

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false
1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.63 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.63 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.83 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false

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

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.67 _ _ false
1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.96 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.96 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.00 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.18 _ _ false

2
static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat
View File

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false

2
static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat
View File

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false

2
static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -11,7 +11,7 @@
1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.13 _ _ false
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.71 _ _ false
1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.71 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false
1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.30 _ _ false
1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.49 _ _ false

2
static/data/abs/pyrazine_CC3_6-31+G(d).dat
View File

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.74 _ _ false
1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.74 _ _ false
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false

2
static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat
View File

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.54 _ _ false
1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.54 _ _ false
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false

2
static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat
View File

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.70 _ _ false
1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.70 _ _ false
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.23 _ _ false

2
static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat
View File

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false

2
static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat
View File

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false

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

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.85 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.90 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false

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

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.06 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.74 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.74 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.87 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false

2
static/data/abs/pyrazine_CCSDT_6-31+G(d).dat
View File

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.73 _ _ false
1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.73 _ _ false
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.11 _ _ false
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.37 _ _ false

2
static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat
View File

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.77 _ _ false
1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.53 _ _ false
1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.53 _ _ false
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.93 _ _ false
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.14 _ _ false

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

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.65 _ _ false
1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.65 _ _ false
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.74 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.88 _ _ false
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.21 _ _ false

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

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false
1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.14 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.26 _ _ false

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

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.31 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.13 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.31 _ _ false

2
static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat
View File

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.77 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.88 _ _ false
1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.70 _ _ false
1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.70 _ _ false
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.81 _ _ false
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.33 _ _ false

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

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.33 _ _ false
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

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

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.99 88.6 _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 86.9 0.078 false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false
1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.69 91.1 _ false
1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.69 91.1 _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 92.8 0.063 false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.24 93.8 _ false

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

@ -12,7 +12,7 @@
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.98 88.6 _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 86.9 0.078 false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false
1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.65 91.1 _ false
1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.65 91.1 _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 92.8 0.063 false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 93.8 _ false