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Add triazine

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This commit is contained in:
Mickaël Véril 2020-02-06 10:05:13 +01:00
parent a28572d050
commit 720948ecab
12 changed files with 244 additions and 0 deletions
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24
static/data/abs/triazine_CC3_6-31+G(d).dat Normal file
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# Molecule : Triazine
# 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_1'' (n \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.45 _ _ false
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.44 _ _ false
1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.89 _ _ false
1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.12 _ _ false
1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.87 _ _ false
1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.85 _ _ false

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static/data/abs/triazine_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Triazine
# 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_1'' (n \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.81 _ _ false
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.31 _ _ false
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.24 _ _ false
1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.82 _ _ false
1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.97 _ _ false
1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.69 _ _ false

24
static/data/abs/triazine_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Triazine
# 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_1'' (n \rightarrow \pi^\star) 4.73 _ _ false
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.24 _ _ false
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.35 _ _ false
1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.79 _ _ false
1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.63 _ _ false

23
static/data/abs/triazine_CCSDT_6-31+G(d).dat Normal file
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# Molecule : Triazine
# 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_1'' (n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.45 _ _ false
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.41 _ _ false
1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.86 _ _ false
1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.13 _ _ false
1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.68 _ _ false
1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.84 _ _ false

22
static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Triazine
# 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_1'' (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.81 _ _ false
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.31 _ _ false
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.21 _ _ false
1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.80 _ _ false
1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.68 _ _ false

18
static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Triazine
# Comment :
# code :
# method : CCSDT,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_1'' (n \rightarrow \pi^\star) 4.72 _ _ false
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.75 _ _ false
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.24 _ _ false
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.32 _ _ false
1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.78 _ _ false
1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.94 _ _ false

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static/data/abs/triazine_Exp.$^e$_Litt..dat Normal file
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# Molecule : Triazine
# Comment :
# code :
# method : Exp.$^e$,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_2'' (n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 3.97 _ _ false
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.76 _ _ false

24
static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat Normal file
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# Molecule : Triazine
# 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_1'' (n \rightarrow \pi^\star) 4.61 _ _ false
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.95 _ _ false
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.30 _ _ false
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.45 _ _ false
1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.98 _ _ false
1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.34 _ _ false
1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.61 _ _ false
1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.71 _ _ false
1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.73 _ _ false
1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.36 _ _ false

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static/data/abs/triazine_Th.$^b$_Litt..dat Normal file
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# Molecule : Triazine
# Comment :
# code :
# method : Th.$^b$,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_1'' (n \rightarrow \pi^\star) 4.58 _ _ false
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.69 _ _ false
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.35 _ _ false
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.21 _ _ false
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.38 _ _ false
1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.82 _ _ false

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static/data/abs/triazine_Th.$^d$_Litt..dat Normal file
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# Molecule : Triazine
# Comment :
# code :
# method : Th.$^d$,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_1'' (n \rightarrow \pi^\star) 4.49 _ _ false
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.56 _ _ false
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.36 _ _ false
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 6.90 _ _ false
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.16 _ _ false
1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.78 _ _ false
1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.72 _ _ false

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static/data/abs/triazine_Th.$^g$_Litt..dat Normal file
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# Molecule : Triazine
# Comment :
# code :
# method : Th.$^g$,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_1'' (n \rightarrow \pi^\star) 4.11 _ _ false
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.30 _ _ false
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 3.87 _ _ false
1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.15 _ _ false
1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 4.76 _ _ false

17
static/data/abs/triazine_Th.$^h$_Litt..dat Normal file
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# Molecule : Triazine
# 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_1'' (n \rightarrow \pi^\star) 4.70 _ _ false
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.71 _ _ false
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.18 _ _ false
1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.78 _ _ false
1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.84 _ _ false