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Add methylenecyclopropene

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Mickaël Véril 2020-02-11 17:31:21 +01:00
parent 88c248a9b1
commit a879e34ad9
7 changed files with 112 additions and 0 deletions
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16
static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Methylenecyclopropene
# 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_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.65 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.97 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false

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static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat Normal file
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# Molecule : Methylenecyclopropene
# 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_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.47 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.97 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.04 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.51 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.75 _ _ false

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static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Methylenecyclopropene
# 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_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.86 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false

16
static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Methylenecyclopropene
# 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_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.47 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.98 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.75 _ _ false

16
static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Methylenecyclopropene
# 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_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.44 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.95 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false

16
static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Methylenecyclopropene
# 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_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.46 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.96 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.98 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false

16
static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Methylenecyclopropene
# 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_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.48 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.99 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false