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Add cyanoformaldehyde

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This commit is contained in:
Mickaël Véril 2020-02-11 17:52:01 +01:00
parent d3097ba650
commit 5fbeceb3b2
6 changed files with 84 additions and 0 deletions
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14
static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Cyanoformaldehyde
# 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'' (n \rightarrow \pi^\star) 3.91 _ _ false
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.64 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.53 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.07 _ _ false

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static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Cyanoformaldehyde
# 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'' (n \rightarrow \pi^\star) 3.86 _ _ false
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.51 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.03 _ _ false

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static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Cyanoformaldehyde
# 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'' (n \rightarrow \pi^\star) 3.84 _ _ false
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.02 _ _ false

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static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyanoformaldehyde
# 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'' (n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.42 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.01 _ _ false

14
static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Cyanoformaldehyde
# 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'' (n \rightarrow \pi^\star) 3.84 _ _ false
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.02 _ _ false

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static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Cyanoformaldehyde
# 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'' (n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.01 _ _ false