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Add propynal

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This commit is contained in:
Mickaël Véril 2020-02-11 17:56:34 +01:00
parent 0dd4192e5e
commit 3ace3f5b57
6 changed files with 84 additions and 0 deletions
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14
static/data/abs/propynal_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Propynal
# 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) 3.90 _ _ false
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.69 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.56 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.46 _ _ false

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static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Propynal
# 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) 3.85 _ _ false
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.50 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.40 _ _ false

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static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Propynal
# 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) 3.83 _ _ false
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.50 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.44 _ _ false

14
static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Propynal
# 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) 3.82 _ _ false
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.51 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.49 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.43 _ _ false

14
static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Propynal
# 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) 3.83 _ _ false
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.50 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.44 _ _ false

14
static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Propynal
# 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) 3.82 _ _ false
1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.49 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.43 _ _ false