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Add cyclopropenone

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This commit is contained in:
Mickaël Véril 2020-02-11 15:06:59 +01:00
parent f72d203ad0
commit 0df188795f
7 changed files with 147 additions and 0 deletions
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21
static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Cyclopropenone
# 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 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 (\pi \rightarrow \pi^\star) 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

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static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat Normal file
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# Molecule : Cyclopropenone
# 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 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.99 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.06 _ _ 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) 3.94 _ _ 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) 5.39 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.85 _ _ false

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static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Cyclopropenone
# 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 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 (\pi \rightarrow \pi^\star) 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

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static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Cyclopropenone
# 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 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.37 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.99 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.05 _ _ 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) 3.93 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false

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static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyclopropenone
# 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 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 (\pi \rightarrow \pi^\star) 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

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static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Cyclopropenone
# 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 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ 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) 7.03 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.22 _ _ 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) 4.91 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false

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static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Cyclopropenone
# 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 B_1 (n \rightarrow \pi^\star) 4.22 _ _ 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) 6.38 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.00 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.06 _ _ 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) 3.92 _ _ 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) 5.37 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.83 _ _ false