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Add cyclopropenethione

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Mickaël Véril 2020-02-04 14:59:23 +01:00
parent c1f44caa40
commit 69a4e66dd2
10 changed files with 188 additions and 0 deletions
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20
static/data/abs/cyclopropenethione_CC3_6-31+G(d).dat Normal file
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# Molecule : Cyclopropenethione
# Comment :
# code :
# method : CC3,6-31+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_aug-cc-pVDZ.dat Normal file
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# Molecule : Cyclopropenethione
# Comment :
# code :
# method : CC3,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_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyclopropenethione
# Comment :
# code :
# method : CC3,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) 3.30 _ _ 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

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static/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat Normal file
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# Molecule : Cyclopropenethione
# Comment :
# code :
# method : CCSDTQ,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) 3.44 _ _ 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) 4.62 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.27 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.83 _ _ false

20
static/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat Normal file
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# Molecule : Cyclopropenethione
# Comment :
# code :
# method : CCSDT,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) 3.44 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.44 _ _ 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) 5.24 _ _ 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) 5.81 _ _ 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) 3.33 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.00 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false

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static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Cyclopropenethione
# Comment :
# code :
# method : CCSDT,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) 3.45 _ _ 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) 4.64 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.21 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.84 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.32 _ _ 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) 4.02 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.07 _ _ false

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static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyclopropenethione
# Comment :
# code :
# method : CCSDT,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) 3.41 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.44 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.62 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.31 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.47 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.90 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.32 _ _ false

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static/data/abs/cyclopropenethione_FCI_6-31+G(d).dat Normal file
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# Molecule : Cyclopropenethione
# Comment :
# code :
# method : FCI,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) 3.45 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.44 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.29 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false

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static/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyclopropenethione
# Comment :
# code :
# method : NEVPT2,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) 3.52 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.50 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.77 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.35 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.99 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.38 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.40 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.17 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.13 _ _ false

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static/data/abs/cyclopropenethione_Th.$^a$_Litt..dat Normal file
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# Molecule : Cyclopropenethione
# Comment :
# code :
# method : Th.$^a$,Litt.
# 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) 3.23 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 4.98 _ _ 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) 5.88 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.20 _ _ 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) 3.86 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.99 _ _ false