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Add imidazole

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This commit is contained in:
Mickaël Véril 2020-02-05 17:09:31 +01:00
parent aba42a9751
commit 2270f28a7f
9 changed files with 151 additions and 0 deletions
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18
static/data/abs/imidazole_CC3_6-31+G(d).dat Normal file
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# Molecule : Imidazole
# Comment :
# code :
# method : CC3,6-31+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

18
static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Imidazole
# Comment :
# code :
# method : CC3,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

18
static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Imidazole
# Comment :
# code :
# method : CC3,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

18
static/data/abs/imidazole_CCSDT_6-31+G(d).dat Normal file
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# Molecule : Imidazole
# Comment :
# code :
# method : CCSDT,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) 7.02 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.81 _ _ 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) 6.46 _ _ false

16
static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Imidazole
# Comment :
# code :
# method : CCSDT,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) 6.89 _ _ false
1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.56 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.35 _ _ false

12
static/data/abs/imidazole_Exp.$^j$_Litt..dat Normal file
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# Molecule : Imidazole
# Comment :
# code :
# method : Exp.$^j$,Litt.
# 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) 5.2 _ _ true
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.4 _ _ true

18
static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat Normal file
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# Molecule : Imidazole
# Comment :
# code :
# method : NEVPT2,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) 5.93 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.96 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow 3p) 7.00 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.91 _ _ false
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.91 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.48 _ _ false

18
static/data/abs/imidazole_Th.$^h$_Litt..dat Normal file
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# Molecule : Imidazole
# Comment :
# code :
# method : Th.$^h$,Litt.
# 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) 6.72 _ _ false
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.52 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.49 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.49 _ _ false
1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.68 _ _ false
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.47 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.07 _ _ false

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static/data/abs/imidazole_Th.$^i$_Litt..dat Normal file
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# Molecule : Imidazole
# Comment :
# code :
# method : Th.$^i$,Litt.
# 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 \pi^\star) 6.25 _ _ false
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.65 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.65 _ _ false
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.25 _ _ false