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Add pyridazine

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This commit is contained in:
Mickaël Véril 2020-02-12 18:14:47 +01:00
parent c0f03027ff
commit 2d6f7603d0
4 changed files with 84 additions and 0 deletions
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21
static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Pyridazine
# 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) 3.95 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.36 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.26 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.96 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.27 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.93 _ _ false

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static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Pyridazine
# 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) 3.86 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.79 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false

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static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Pyridazine
# 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) 3.83 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.38 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.74 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.37 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.12 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.82 _ _ false

21
static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyridazine
# 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) 3.83 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.37 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.74 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.17 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.37 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.74 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.19 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.83 _ _ false