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Add imidazole

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This commit is contained in:
Mickaël Véril 2020-02-11 18:36:16 +01:00
parent 596494dfa2
commit 16b28c4abb
4 changed files with 72 additions and 0 deletions
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18
static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Imidazole
# 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'' (\pi \rightarrow 3s) 5.77 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.51 _ _ false
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.66 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow 3p) 7.04 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.83 _ _ false
1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.72 _ _ false
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.88 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.48 _ _ false

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static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Imidazole
# 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'' (\pi \rightarrow 3s) 5.60 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.43 _ _ false
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.42 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.93 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.57 _ _ false
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.37 _ _ false

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static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Imidazole
# 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'' (\pi \rightarrow 3s) 5.73 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.53 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.86 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.70 _ _ false
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.75 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.33 _ _ false

18
static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Imidazole
# 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'' (\pi \rightarrow 3s) 5.71 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.87 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.67 _ _ false
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.74 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.33 _ _ false