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Add thioacetone

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Mickaël Véril 2020-02-11 17:58:41 +01:00
parent 3ace3f5b57
commit 3e9b1f2409
5 changed files with 81 additions and 0 deletions
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17
static/data/abs/thioacetone_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Thioacetone
# 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_2 (n \rightarrow \pi^\star) 2.58 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.65 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4p) 6.59 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 4p) 6.95 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false

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static/data/abs/thioacetone_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Thioacetone
# 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_2 (n \rightarrow \pi^\star) 2.59 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.44 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.97 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4p) 6.45 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 4p) 6.54 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.36 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.51 _ _ false

17
static/data/abs/thioacetone_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Thioacetone
# 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_2 (n \rightarrow \pi^\star) 2.56 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.60 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.88 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4p) 6.52 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 4p) 6.64 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.35 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.47 _ _ false

17
static/data/abs/thioacetone_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Thioacetone
# 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_2 (n \rightarrow \pi^\star) 2.55 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.55 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.90 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 4p) 6.51 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 4p) 6.61 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.34 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.46 _ _ false

13
static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Thioacetone
# 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_1 (\pi \rightarrow \pi^\star) 5.87 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 4p) 6.64 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.46 _ _ false