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Add pyridine

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Mickaël Véril 2020-02-12 18:25:16 +01:00
parent 2d6f7603d0
commit 3d736c5352
4 changed files with 100 additions and 0 deletions
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static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Pyridine
# 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_1 (n \rightarrow \pi^\star) 5.12 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.23 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.92 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.98 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.50 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.54 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.56 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.51 _ _ false
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.46 _ _ false

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static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Pyridine
# 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_1 (n \rightarrow \pi^\star) 5.01 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.71 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.30 _ _ false

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static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Pyridine
# 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_1 (n \rightarrow \pi^\star) 4.96 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.80 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.83 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.40 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.40 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.79 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false

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static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyridine
# 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_1 (n \rightarrow \pi^\star) 4.96 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.40 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.76 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.81 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.38 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.38 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.79 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false