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Add furan

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Mickaël Véril 2020-02-11 18:05:22 +01:00
parent c6752cc399
commit 1a7bbb4a0a
5 changed files with 100 additions and 0 deletions
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20
static/data/abs/furan_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Furan
# 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_2 (\pi \rightarrow 3s) 6.26 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.76 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.18 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.69 _ _ false

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static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Furan
# 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_2 (\pi \rightarrow 3s) 6.00 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.55 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false

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static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Furan
# 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_2 (\pi \rightarrow 3s) 6.10 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.65 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.82 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.13 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.05 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.61 _ _ false

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static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Furan
# 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_2 (\pi \rightarrow 3s) 6.08 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.63 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.80 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.23 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.59 _ _ false

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static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Furan
# 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_2 (\pi \rightarrow 3s) 6.12 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.67 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.83 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.14 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.07 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.63 _ _ false