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Add acetone

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This commit is contained in:
Mickaël Véril 2020-02-11 17:50:12 +01:00
parent 3a30dff715
commit d3097ba650
5 changed files with 85 additions and 0 deletions
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17
static/data/abs/acetone_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Acetone
# 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) 4.55 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.83 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.81 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false

17
static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Acetone
# 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) 4.50 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.37 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.39 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.56 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false

17
static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Acetone
# 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) 4.49 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.48 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.48 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.52 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.60 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.17 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false

17
static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetone
# 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) 4.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.43 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.45 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.59 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false

17
static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Acetone
# 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_2 (n \rightarrow \pi^\star) 4.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.49 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.49 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.53 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.61 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false