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Add thiopropynal

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This commit is contained in:
Mickaël Véril 2020-02-11 18:00:46 +01:00
parent 3e9b1f2409
commit c6752cc399
5 changed files with 60 additions and 0 deletions
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static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Thiopropynal
# 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) 2.09 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.84 _ _ false

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static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Thiopropynal
# 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) 2.09 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.83 _ _ false

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static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Thiopropynal
# 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) 2.06 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.82 _ _ false

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static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Thiopropynal
# 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) 2.05 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.81 _ _ false

12
static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Thiopropynal
# 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) 2.04 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.81 _ _ false