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Add isobutene

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This commit is contained in:
Mickaël Véril 2020-02-11 17:54:01 +01:00
parent 5fbeceb3b2
commit 0dd4192e5e
5 changed files with 65 additions and 0 deletions
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static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Isobutene
# 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 (\pi \rightarrow 3s) 6.77 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false

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static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Isobutene
# 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 (\pi \rightarrow 3s) 6.39 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false

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static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Isobutene
# 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 (\pi \rightarrow 3s) 6.47 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 6.99 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false

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static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Isobutene
# 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 (\pi \rightarrow 3s) 6.45 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.53 _ _ false

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static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Isobutene
# 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 (\pi \rightarrow 3s) 6.49 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false