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Add cyclopropenone

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This commit is contained in:
Mickaël Véril 2020-02-04 14:25:11 +01:00
parent 057ae066f7
commit c1f44caa40
11 changed files with 215 additions and 0 deletions
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21
static/data/abs/cyclopropenone_CC3_6-31+G(d).dat Normal file
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# Molecule : Cyclopropenone
# 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 B_1 (n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.68 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.39 _ _ false
1 1 A_1 1 1 B_2 _ 6.70 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.92 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.00 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.02 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.48 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.89 _ _ false

21
static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Cyclopropenone
# 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 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false
1 1 A_1 1 1 B_2 _ 6.56 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.88 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 6.88 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.90 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.90 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.38 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.79 _ _ false

21
static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyclopropenone
# 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 B_1 (n \rightarrow \pi^\star) 4.21 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.57 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.32 _ _ false
1 1 A_1 1 1 B_2 _ 6.54 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.96 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.00 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.91 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.83 _ _ false

17
static/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat Normal file
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# Molecule : Cyclopropenone
# 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 B_1 (n \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.65 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.41 _ _ false
1 1 A_1 1 1 B_2 _ 6.68 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.94 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.03 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false

21
static/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat Normal file
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# Molecule : Cyclopropenone
# 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 B_1 (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.65 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false
1 1 A_1 1 1 B_2 _ 6.67 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.91 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.00 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.44 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.88 _ _ false

21
static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Cyclopropenone
# 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 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.56 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.19 _ _ false
1 1 A_1 1 1 B_2 _ 6.54 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.86 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 6.87 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.29 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.92 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.78 _ _ false

21
static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyclopropenone
# 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 B_1 (n \rightarrow \pi^\star) 4.24 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false
1 1 A_1 1 1 B_2 _ 6.53 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.95 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 6.99 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.93 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.79 _ _ false

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static/data/abs/cyclopropenone_Exp.$^b$_Litt..dat Normal file
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# Molecule : Cyclopropenone
# Comment :
# code :
# method : Exp.$^b$,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 B_1 (n \rightarrow \pi^\star) 4.13 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.5 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.22 _ _ false
1 1 A_1 1 1 B_2 _ 6.1 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.88 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) $\sim$ _ _ false

14
static/data/abs/cyclopropenone_FCI_6-31+G(d).dat Normal file
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# Molecule : Cyclopropenone
# 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 B_1 (n \rightarrow \pi^\star) 4.38 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.00 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.95 _ _ false

21
static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyclopropenone
# 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 B_1 (n \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.51 _ _ false
1 1 A_1 1 1 B_2 _ 6.82 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.07 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.28 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.19 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.51 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.60 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 7.16 _ _ false

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static/data/abs/cyclopropenone_Th.$^a$_Litt..dat Normal file
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# Molecule : Cyclopropenone
# 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 B_1 (n \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.90 _ _ false
1 1 A_1 1 1 B_2 _ 5.96 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.24 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.28 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.80 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.05 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.81 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.56 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.98 _ _ false