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Denis fix

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This commit is contained in:
Mickaël Véril 2020-10-19 18:52:09 +02:00
parent eb51524b91
commit a32c93f39d
68 changed files with 139 additions and 139 deletions
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2
static/data/abs/cyclopropene_CCCSDT-3_aug-cc-pVTZ.dat
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@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.70 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false

4
static/data/abs/cyclopropene_CCSD(2)_aug-cc-pVTZ.dat
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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 6.42 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.42 _ _ false

4
static/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat
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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.94 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 6.60 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.60 _ _ false

4
static/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.79 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.79 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 6.56 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.56 _ _ false

4
static/data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.94 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.94 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 6.71 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.71 _ _ false

4
static/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat
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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.92 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.92 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.01 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 6.69 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.69 _ _ false

2
static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.47 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.47 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.33 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false

2
static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.24 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.24 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.92 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.38 _ _ false

2
static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.00 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.00 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.97 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.20 _ _ false

2
static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.2 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.45 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.45 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.26 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.81 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false

2
static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.11 92.5 0.002 false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.31 90.9 _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.31 90.9 _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.45 93.5 0.000 false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.04 93.8 0.132 false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.51 98.2 _ false

2
static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat
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@ -9,6 +9,6 @@
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.32 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.32 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.46 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false

2
static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.52 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.52 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.67 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.61 _ _ false

2
static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat
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@ -9,6 +9,6 @@
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.33 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.33 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.47 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false

2
static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.39 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.39 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.55 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.11 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false

2
static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.74 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.74 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.94 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.63 _ _ false

2
static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.52 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.52 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.51 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false

2
static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.14 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.39 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.39 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.58 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.07 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.60 _ _ false

2
static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.58 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.58 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.72 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false

2
static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.56 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.56 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.63 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.14 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false

2
static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.01 _ _ true
1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.01 _ _ true
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.48 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.06 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false

2
static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat
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@ -9,7 +9,7 @@
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.09 92.5 0.002 false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) _ 90.9 _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) _ 90.9 _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.44 93.5 0.000 false
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.03 93.8 0.132 false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.49 98.2 _ false

6
static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat
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@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.32 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 14.00 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.00 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false

6
static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat
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@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.32 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 14.00 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.00 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false

6
static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat
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@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.32 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.79 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.15 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.08 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.70 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.70 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.98 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.80 _ _ false

6
static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat
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@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.32 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.79 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.15 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.08 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.70 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.70 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.98 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.80 _ _ false

6
static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat
View File

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.16 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.16 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.74 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.98 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.98 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.40 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.77 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.36 _ _ false

6
static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat
View File

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.16 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.16 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.74 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.98 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.98 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.40 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.77 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.36 _ _ false

6
static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat
View File

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.32 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.86 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.83 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.15 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.89 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.96 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.96 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.19 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.19 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false

6
static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat
View File

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.32 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.86 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.83 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.15 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.89 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.96 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.96 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.19 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.19 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false

4
static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.77 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.08 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.08 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.06 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.34 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false

4
static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.91 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.16 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.16 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.10 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.40 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false

4
static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.31 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.92 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.92 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.98 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.30 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.30 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false

4
static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.90 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.31 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false

4
static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.90 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.31 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false

6
static/data/abs/dinitrogen_CC3_6-31+G(d).dat
View File

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.46 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.29 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.44 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.44 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.85 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.85 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.10 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false

4
static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.28 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.64 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.67 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.07 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.97 _ _ false

4
static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.90 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.17 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.42 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false

6
static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat
View File

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.22 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.49 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false

6
static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat
View File

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.22 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.49 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false

4
static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.89 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.34 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false

4
static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.89 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.34 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false

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

@ -12,5 +12,5 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.06 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.27 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.27 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.16 _ _ false

4
static/data/abs/dinitrogen_CCSD(2)_aug-cc-pVTZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.56 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.38 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.64 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.64 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.49 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.83 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.83 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.04 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.23 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.13 _ _ false

6
static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -8,10 +8,10 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.36 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.36 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.33 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.04 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.28 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.52 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.52 _ _ false

4
static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.35 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.35 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.06 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.27 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.27 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.16 _ _ false

4
static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.13 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.56 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false

6
static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat
View File

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.43 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.43 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.28 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.48 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.79 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.79 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.08 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false

4
static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.13 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.56 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.69 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false

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

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.32 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.97 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.09 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.09 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.42 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.02 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false

6
static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat
View File

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.48 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.26 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.32 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.82 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.82 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false

4
static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.44 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.20 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.17 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.13 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.59 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.59 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.68 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.06 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false

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

@ -13,7 +13,7 @@
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.28 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.37 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.37 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false

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

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.14 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.14 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.45 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.45 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false

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

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.41 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.41 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.00 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.44 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.15 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.43 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.43 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.26 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.67 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.67 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.66 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.91 _ _ false

6
static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat
View File

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.66 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.66 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.85 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.67 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.64 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.64 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.75 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 14.52 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.52 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.20 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.33 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false

6
static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat
View File

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.33 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.33 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.99 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.99 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false

4
static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.12 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.12 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.56 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false

4
static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.31 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.1 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.1 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.2 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.7 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.7 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.74 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.03 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false

4
static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.29 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.03 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.03 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.46 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.46 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.01 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false

4
static/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.75 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.06 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.37 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.37 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.12 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.97 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.97 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.33 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.35 _ _ false

4
static/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.50 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.15 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.45 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.45 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.25 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.82 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.82 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.41 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.28 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.24 _ _ false

4
static/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.24 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.63 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.33 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.64 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.64 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.41 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 14.03 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.03 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.49 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.43 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false

4
static/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat
View File

@ -12,9 +12,9 @@
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.69 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.16 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.47 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.47 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.23 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.98 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.98 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.49 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.40 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.37 _ _ false

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

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.37 _ _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.37 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.09 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.56 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.13 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.43 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.43 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.22 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.73 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.73 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.16 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.94 _ _ false

6
static/data/abs/dinitrogen_TBE(Full)_CBS.dat
View File

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 92.6 _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.91 97.2 _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.000 false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.30 92.2 _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.73 82.9 0.458 false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.73 82.9 0.458 false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.95 92.8 0.296 false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.27 87.4 0.000 false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.000 false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.74 99.3 _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 98.4 _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.88 99.3 _ false

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

@ -8,13 +8,13 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 92.6 _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.98 92.2 _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.03 82.9 0.458 false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.03 82.9 0.458 false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.09 92.8 0.296 false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.46 87.4 0.000 false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.000 false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 99.3 _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.01 98.4 _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 99.3 _ false

4
static/data/abs/dinitrogen_exp.dat
View File

@ -11,9 +11,9 @@
1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.78 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.78 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.96 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.10 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.10 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.75 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false