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Add pyrazine

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This commit is contained in:
Mickaël Véril 2020-02-05 17:54:32 +01:00
parent 857221f092
commit 24940ab48d
13 changed files with 298 additions and 0 deletions
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27
static/data/abs/pyrazine_CC3_6-31+G(d).dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : CC3,6-31+G(d)
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.74 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false
1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false

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static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.54 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false
1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false

27
static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.03 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.66 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.20 _ _ false
1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.45 _ _ false
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false

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static/data/abs/pyrazine_CCSDT_6-31+G(d).dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : CCSDT,6-31+G(d)
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.73 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.11 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.37 _ _ false
1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.55 _ _ false
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.23 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.37 _ _ false

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static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : CCSDT,aug-cc-pVDZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.77 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.53 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.93 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.14 _ _ false
1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.13 _ _ false
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.37 _ _ false
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.03 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.45 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.31 _ _ false

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static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : CCSDT,aug-cc-pVTZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.15 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.65 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.74 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.88 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.21 _ _ false

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static/data/abs/pyrazine_Exp.$^e$_Litt..dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : Exp.$^e$,Litt.
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 3.93 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.8 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.19 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.5 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.33 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.4 _ _ true
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.2 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.49 _ _ false

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static/data/abs/pyrazine_Exp.$^f$_Litt..dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : Exp.$^f$,Litt.
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.81 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.10 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.51 _ _ false
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.67 _ _ false

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static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : NEVPT2,aug-cc-pVTZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.17 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.77 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.88 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.70 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.81 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.33 _ _ false
1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.42 _ _ false
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.25 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.56 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.57 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.42 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.35 _ _ false

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static/data/abs/pyrazine_Th.$^a$_Litt..dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : Th.$^a$,Litt.
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.79 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.26 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.60 _ _ false
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.28 _ _ false
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.43 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.16 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.15 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.81 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 4.98 _ _ false

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static/data/abs/pyrazine_Th.$^b$_Litt..dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : Th.$^b$,Litt.
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.12 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.83 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.89 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.31 _ _ false
1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.45 _ _ false
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.50 _ _ false
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.96 _ _ false

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static/data/abs/pyrazine_Th.$^c$_Litt..dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : Th.$^c$,Litt.
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.24 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 6.04 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 7.07 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.08 _ _ false
1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.67 _ _ false
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.73 _ _ false
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.24 _ _ false

20
static/data/abs/pyrazine_Th.$^d$_Litt..dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : Th.$^d$,Litt.
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.19 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.81 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.46 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.99 _ _ false
1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.06 _ _ false
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.31 _ _ false
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.08 _ _ false