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Add pyrazine

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This commit is contained in:
Mickaël Véril 2020-02-12 18:09:32 +01:00
parent 65eb9e5eda
commit 76ed53514e
5 changed files with 132 additions and 0 deletions
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27
static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : CC3(FC),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(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : CC3(FC),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

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static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : CC3(FC),aug-cc-pVQZ
# 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) 4.98 _ _ 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) 6.70 _ _ 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) 6.85 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.23 _ _ false
1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.29 _ _ false
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.48 _ _ false
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ 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) 4.40 _ _ 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) 4.94 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false

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static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : CC3(FC),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_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Pyrazine
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# 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) 4.13 _ _ 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) 5.02 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.71 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false
1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.30 _ _ false
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.49 _ _ false
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ 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) 5.07 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.28 _ _ false