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Add cyclopentadiene

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This commit is contained in:
Mickaël Véril 2020-02-11 18:35:11 +01:00
parent 24a315c95d
commit 596494dfa2
4 changed files with 80 additions and 0 deletions
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static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Cyclopentadiene
# 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) 5.79 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.57 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false

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static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Cyclopentadiene
# 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) 5.59 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false

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static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Cyclopentadiene
# 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) 5.53 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.79 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.42 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.75 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.38 _ _ false

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static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyclopentadiene
# 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) 5.54 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.77 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.40 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.45 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.12 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.73 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.36 _ _ false