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Add acrolein

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Mickaël Véril 2020-02-11 17:37:54 +01:00
parent a879e34ad9
commit dc8b8aa11d
5 changed files with 90 additions and 0 deletions
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18
static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Acrolein
# 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'' (n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.83 _ _ false
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.94 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 7.22 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.55 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.25 _ _ false
1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.81 _ _ false

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static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Acrolein
# 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'' (n \rightarrow \pi^\star) 3.77 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.99 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.60 _ _ false

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static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Acrolein
# 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'' (n \rightarrow \pi^\star) 3.75 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.77 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 7.11 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.20 _ _ false
1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.63 _ _ false

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static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Acrolein
# 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'' (n \rightarrow \pi^\star) 3.74 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 7.07 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.19 _ _ false
1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.61 _ _ false

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static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Acrolein
# 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 A'' (n \rightarrow \pi^\star) 3.74 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.76 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 7.11 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.19 _ _ false
1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.62 _ _ false