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Fix excitation for formaldehyde

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This commit is contained in:
Mickaël Véril 2020-01-18 17:00:16 +01:00
parent 5c36e484e8
commit 9a0eb03769
28 changed files with 80 additions and 80 deletions
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6
static/data/abs/formaldehyde_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 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 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 1 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
@ -18,6 +18,6 @@
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

6
static/data/abs/formaldehyde_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 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.62 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.45 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.45 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.44 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 8.23 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.46 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 8.23 _ _ false
1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.46 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.32 _ _ false

2
static/data/abs/formaldehyde_CC(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 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.17 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.63 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.20 _ _ false

6
static/data/abs/formaldehyde_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 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.32 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.59 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.44 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.45 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.44 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.45 _ _ false
1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.44 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.52 _ _ false

6
static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.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 (n \rightarrow \pi^\star) 4.00 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.02 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.91 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.84 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 7.97 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.84 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.97 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false

6
static/data/abs/formaldehyde_CC3(FC)_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_1 1 1 A_2 (n \rightarrow \pi^\star) 3.97 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.10 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.10 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.22 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.60 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.08 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.95 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.12 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.95 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.12 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false

6
static/data/abs/formaldehyde_CC3(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 (n \rightarrow \pi^\star) 3.97 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.18 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.07 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.18 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.64 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.05 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.03 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.92 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.08 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.92 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.08 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false

6
static/data/abs/formaldehyde_CC3(FC)_d-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_1 1 1 A_2 (n \rightarrow \pi^\star) 3.97 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.22 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.05 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.05 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.44 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.07 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.08 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.91 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.10 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.91 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.10 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false

6
static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.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 (n \rightarrow \pi^\star) 3.96 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.10 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.10 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.54 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.11 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.95 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.13 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.95 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.13 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false

6
static/data/abs/formaldehyde_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_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.11 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.11 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.61 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.09 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.96 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.12 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.96 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.12 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false

6
static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.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 (n \rightarrow \pi^\star) 3.96 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.08 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.08 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.22 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.47 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.11 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.94 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.13 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.94 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.13 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false

6
static/data/abs/formaldehyde_CC3(Full)_d-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_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.06 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.06 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.45 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.09 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.96 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.11 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.96 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.11 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false

6
static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.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 (n \rightarrow \pi^\star) 4.0 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.02 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.91 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.84 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 7.97 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.84 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.97 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false

6
static/data/abs/formaldehyde_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_1 1 1 A_2 (n \rightarrow \pi^\star) 3.97 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.18 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.07 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.18 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.64 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.05 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.03 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.92 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.08 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.92 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.08 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false

2
static/data/abs/formaldehyde_CCSDT-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 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.98 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.20 _ _ false

6
static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.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 (n \rightarrow \pi^\star) 4.0 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.09 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.04 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.68 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.3 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.86 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.0 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.86 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.0 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false

6
static/data/abs/formaldehyde_CCSDTQ_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) 3.96 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.18 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 _ _ false
1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.41 _ _ false

6
static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.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 (n \rightarrow \pi^\star) 3.99 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.04 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.0 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.0 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.07 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.63 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.08 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.9 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.82 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 7.95 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.82 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.95 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.47 _ _ false

6
static/data/abs/formaldehyde_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_1 1 1 A_2 (n \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.16 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.07 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.16 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.61 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.17 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.56 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.05 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.02 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.9 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.06 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.9 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.06 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.4 _ _ false

6
static/data/abs/formaldehyde_CCSD_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_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.12 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.12 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.65 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.28 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.08 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.09 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 _ _ false
1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.09 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.43 _ _ false

6
static/data/abs/formaldehyde_CIS(D)_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_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.64 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.56 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.56 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.38 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.66 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.68 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false
1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.68 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.57 _ _ false

6
static/data/abs/formaldehyde_CIS(D-infty)_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_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 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 1 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
@ -18,6 +18,6 @@
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

6
static/data/abs/formaldehyde_STEOM_aug-cc-pVTZ.dat
View File

@ -10,13 +10,13 @@
# 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) 3.91 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.08 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.98 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.98 _ _ false
1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.36 _ _ false

6
static/data/abs/formaldehyde_TBE(FC)_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_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.98 91.5 _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 91.7 0.021 false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.13 92.4 0.037 false
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.13 92.4 0.037 false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.23 91.9 0.052 false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.67 91.7 _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.22 90.8 0.001 false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 99.0 _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 97.1 _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 97.4 _ false
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.10 97.2 _ false
1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 97.4 _ false
1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.10 97.2 _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.42 97.9 _ false

6
static/data/abs/formaldehyde_TBE_cbs.dat
View File

@ -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) 3.97 91.5 _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.30 91.7 0.021 false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.14 92.4 0.037 false
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.14 92.4 0.037 false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.27 91.9 0.052 false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 91.7 _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.21 90.8 0.001 false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 99.0 _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.14 97.1 _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.96 97.4 _ false
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.15 97.2 _ false
1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.96 97.4 _ false
1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.15 97.2 _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.42 97.9 _ false

6
static/data/abs/formaldehyde_exFCI_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_1 1 1 A_2 (n \rightarrow \pi^\star) 3.99 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.04 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.1 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.01 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.01 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false

6
static/data/abs/formaldehyde_exFCI_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_1 1 1 A_2 (n \rightarrow \pi^\star) 3.98 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.13 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.13 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.67 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.22 _ _ false
@ -18,6 +18,6 @@
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.06 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.94 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.1 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.94 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.1 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false

6
static/data/abs/formaldehyde_exp.dat
View File

@ -10,11 +10,11 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.07 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.97 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.97 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.14 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.37 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.5 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.83 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.79 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 7.96 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.79 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.96 _ _ false