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Add triazine

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Mickaël Véril 2020-02-12 18:41:24 +01:00
parent 066eb34e1e
commit 718ac47690
4 changed files with 96 additions and 0 deletions
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24
static/data/abs/triazine_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Triazine
# 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 A_1'' (n \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.45 _ _ false
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.44 _ _ false
1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.89 _ _ false
1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.12 _ _ false
1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.87 _ _ false
1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.85 _ _ false

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static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Triazine
# 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 A_1'' (n \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.81 _ _ false
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.31 _ _ false
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.24 _ _ false
1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.82 _ _ false
1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.97 _ _ false
1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.69 _ _ false

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static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Triazine
# 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 A_1'' (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.79 _ _ false
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.23 _ _ false
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.39 _ _ false
1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.78 _ _ false
1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.62 _ _ false

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static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Triazine
# 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 A_1'' (n \rightarrow \pi^\star) 4.73 _ _ false
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.24 _ _ false
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.35 _ _ false
1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.79 _ _ false
1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.63 _ _ false