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Add cyclopropenethione

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This commit is contained in:
Mickaël Véril 2020-02-11 17:29:22 +01:00
parent 0df188795f
commit 88c248a9b1
7 changed files with 140 additions and 0 deletions
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static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Cyclopropenethione
# 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) 3.46 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.67 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.26 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.83 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.33 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.06 _ _ false

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static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat Normal file
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# Molecule : Cyclopropenethione
# Comment :
# code :
# method : CC3(FC),aug-cc-pV5Z
# 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) 3.43 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.40 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.95 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.35 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.05 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false

20
static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Cyclopropenethione
# 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) 3.47 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.42 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.23 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.86 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.34 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.30 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.09 _ _ false

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static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Cyclopropenethione
# 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) 3.44 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.39 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.95 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false

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static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyclopropenethione
# 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) 3.43 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.43 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.34 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.93 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.31 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.02 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false

20
static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Cyclopropenethione
# Comment :
# code :
# method : CC3(FC),d-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) 3.44 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.38 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.91 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false

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static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Cyclopropenethione
# 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) 3.42 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.43 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.39 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.95 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.29 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.32 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.02 _ _ false