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Add pyrimidine

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This commit is contained in:
Mickaël Véril 2020-02-12 18:32:15 +01:00
parent 3d736c5352
commit 066eb34e1e
4 changed files with 84 additions and 0 deletions
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21
static/data/abs/pyrimidine_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Pyrimidine
# 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) 4.58 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.99 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.07 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.39 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.81 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.08 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.77 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.08 _ _ false

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static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Pyrimidine
# 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) 4.48 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.98 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.93 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.12 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.00 _ _ false

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static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Pyrimidine
# 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) 4.45 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.87 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.40 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.93 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.27 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.76 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.11 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.96 _ _ false

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static/data/abs/pyrimidine_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyrimidine
# 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) 4.44 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.93 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.26 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.72 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.87 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.10 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.66 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.96 _ _ false