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Fix state number

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This commit is contained in:
Mickaël Véril 2020-02-17 12:42:25 +01:00
parent 1a398bbb50
commit 1c680f819c
37 changed files with 42 additions and 42 deletions
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2
static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat
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@ -10,6 +10,6 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false

2
static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 12.03 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false

2
static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.56 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.56 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false

2
static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.83 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.83 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false

2
static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat
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@ -13,4 +13,4 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.73 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.73 _ _ false

2
static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat
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@ -13,4 +13,4 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.55 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.76 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false

2
static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.96 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.96 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false

2
static/data/abs/carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 12.03 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false

2
static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.14 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 12.00 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 12.00 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false

2
static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.2 false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 98.4 _ false

2
static/data/abs/carbon_monoxide_TBE_CBS.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.2 false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.28 98.4 _ false

2
static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 12.03 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false

2
static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.56 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.56 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false

2
static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false

2
static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat
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@ -13,4 +13,4 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.73 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.73 _ _ false

2
static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat
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@ -13,4 +13,4 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.55 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.76 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false

2
static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false

2
static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.74 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false

2
static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.96 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.96 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false

2
static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 12.06 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 12.06 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false

2
static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 12.03 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false

2
static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 _ _ false

2
static/data/abs/diazomethane_CIS(D∞)_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_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.34 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.00 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false

12
static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
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@ -10,14 +10,14 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false
1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false

2
static/data/abs/thioformaldehyde_CIS(D∞)_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_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.80 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.62 _ _ false

2
static/data/abs/thioformaldehyde_TBE(FC)_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_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 _ _ false

2
static/data/abs/water_ADC(2)_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_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false

2
static/data/abs/water_ADC(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_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.84 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.63 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.22 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.22 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.70 _ _ false

2
static/data/abs/water_CC2_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_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.23 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.89 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.58 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.58 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.91 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.77 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.20 _ _ false

2
static/data/abs/water_CCSDR(3)_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}; n \rightarrow 3s) 7.60 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.38 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false

2
static/data/abs/water_CCSDT-3_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}; n \rightarrow 3s) 7.61 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.38 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 _ _ false

2
static/data/abs/water_CCSD_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_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.60 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.36 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.20 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.20 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.49 _ _ false

2
static/data/abs/water_CIS(D)_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_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.17 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.92 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.91 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.30 _ _ false

2
static/data/abs/water_CIS(D∞)_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_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false

2
static/data/abs/water_STEOM-CCSD_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_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.56 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.37 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.92 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.92 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.21 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.51 _ _ false

2
static/data/abs/water_TBE(FC)_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_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.62 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.41 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.99 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.99 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.24 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.54 _ _ false

2
static/data/abs/water_TBE_CBS.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_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.70 93.4 0.054 false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.47 93.6 _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 93.6 0.100 false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 93.6 0.100 false
1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.33 98.1 _ false
1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.30 98.0 _ false
1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.59 98.2 _ false