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Mickaël Véril 2020-02-10 12:08:41 +01:00
parent cd67226101
commit fb4d176a99
64 changed files with 0 additions and 1177 deletions
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16
static/data/abs/acetone_Exp.$^c$_Litt..dat
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# Molecule : Acetone
# Comment :
# code :
# method : experimental
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 4.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.36 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.41 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.45 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false

17
static/data/abs/acetone_Th.$^a$_Litt..dat
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# Molecule : Acetone
# Comment :
# code :
# method : Th.$^a$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 4.18 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.58 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.34 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.26 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.48 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.90 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.98 _ _ false

17
static/data/abs/acetone_Th.$^b$_Litt..dat
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# Molecule : Acetone
# Comment :
# code :
# method : Th.$^b$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 4.18 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.58 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.34 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.26 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.48 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.90 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.98 _ _ false

16
static/data/abs/acrolein_Th.$^a$_Litt..dat
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# Molecule : Acrolein
# Comment :
# code :
# method : Th.$^a$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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'' (n \rightarrow \pi^\star) 3.63 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.10 _ _ false
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.26 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.97 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.39 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.81 _ _ false

18
static/data/abs/acrolein_Th.$^b$_Litt..dat
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@ -1,18 +0,0 @@
# Molecule : Acrolein
# Comment :
# code :
# method : Th.$^b$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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'' (n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.92 _ _ false
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 7.40 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 7.19 _ _ false
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.61 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.87 _ _ false
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.21 _ _ false
1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 7.36 _ _ false

18
static/data/abs/benzene_Th.$^a$_Litt..dat
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# Molecule : Benzene
# Comment :
# code :
# method : Th.$^a$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_{2u} (\pi \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.38 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 6.86 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 6.91 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 3.89 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.49 _ _ false

18
static/data/abs/benzene_Th.$^b$_Litt..dat
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@ -1,18 +0,0 @@
# Molecule : Benzene
# Comment :
# code :
# method : Th.$^b$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.54 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.51 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 6.97 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.03 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.15 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.88 _ _ false

18
static/data/abs/benzene_Th.$^c$_Litt..dat
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# Molecule : Benzene
# Comment :
# code :
# method : Th.$^c$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_{2u} (\pi \rightarrow \pi^\star) 5.06 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.42 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.06 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.12 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 3.88 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.72 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.54 _ _ false

15
static/data/abs/benzene_Th.$^d$_Litt..dat
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# Molecule : Benzene
# Comment :
# code :
# method : Th.$^d$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_{2u} (\pi \rightarrow \pi^\star) 5.03 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.23 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.11 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.67 _ _ false

19
static/data/abs/butadiene_Th.$^b$_Litt..dat
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# Molecule : Butadiene
# Comment :
# code :
# method : Th.$^b$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_u (\pi \rightarrow \pi^\star) 6.33 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.18 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.56 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.45 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.65 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.08 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.20 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.14 _ _ false

16
static/data/abs/butadiene_Th.$^d$_Litt..dat
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# Molecule : Butadiene
# Comment :
# code :
# method : Th.$^d$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_u (\pi \rightarrow \pi^\star) 6.36 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.32 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.60 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.56 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.74 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.02 _ _ false

12
static/data/abs/cyanoacetylene_Th.$^a$_Litt..dat
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# Molecule : Cyanoacetylene
# Comment :
# code :
# method : Th.$^a$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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 \Sigma^- _ 5.46 _ _ false
1 1 A_1 1 1 \Delta _ 5.81 _ _ false

20
static/data/abs/cyclopentadiene_Th.$^a$_Litt..dat
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# Molecule : Cyclopentadiene
# Comment :
# code :
# method : Th.$^a$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 5.27 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.65 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.24 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.30 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.25 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.15 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.63 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.25 _ _ false

20
static/data/abs/cyclopentadiene_Th.$^b$_Litt..dat
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# Molecule : Cyclopentadiene
# Comment :
# code :
# method : Th.$^b$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 5.58 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.17 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.21 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.22 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.76 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.40 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.18 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.56 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.19 _ _ false

16
static/data/abs/cyclopentadiene_Th.$^c$_Litt..dat
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# Molecule : Cyclopentadiene
# Comment :
# code :
# method : Th.$^c$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 5.19 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.62 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.24 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.25 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.27 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.42 _ _ false

16
static/data/abs/cyclopentadiene_Th.$^d$_Litt..dat
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# Molecule : Cyclopentadiene
# Comment :
# code :
# method : Th.$^d$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 5.58 _ _ 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) 6.43 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.47 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.58 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.65 _ _ false

20
static/data/abs/cyclopropenethione_Th.$^a$_Litt..dat
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@ -1,20 +0,0 @@
# Molecule : Cyclopropenethione
# Comment :
# code :
# method : Th.$^a$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 3.23 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 4.98 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.88 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.20 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.30 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.86 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.99 _ _ false

21
static/data/abs/cyclopropenone_Th.$^a$_Litt..dat
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@ -1,21 +0,0 @@
# Molecule : Cyclopropenone
# Comment :
# code :
# method : Th.$^a$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_1 (n \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.90 _ _ false
1 1 A_1 1 1 B_2 _ 5.96 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.24 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.28 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.80 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.05 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.81 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.56 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.98 _ _ false

20
static/data/abs/furan_Th.$^a$_Litt..dat
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@ -1,20 +0,0 @@
# Molecule : Furan
# Comment :
# code :
# method : Th.$^a$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 5.92 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.04 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.16 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.46 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.59 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.48 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.99 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.86 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.42 _ _ false

16
static/data/abs/furan_Th.$^b$_Litt..dat
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@ -1,16 +0,0 @@
# Molecule : Furan
# Comment :
# code :
# method : Th.$^b$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 6.13 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.42 _ _ 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) 6.68 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.79 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.91 _ _ false

20
static/data/abs/furan_Th.$^c$_Litt..dat
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@ -1,20 +0,0 @@
# Molecule : Furan
# Comment :
# code :
# method : Th.$^c$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 5.94 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.51 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.89 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.46 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.61 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.87 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.26 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.89 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.41 _ _ false

16
static/data/abs/furan_Th.$^d$_Litt..dat
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@ -1,16 +0,0 @@
# Molecule : Furan
# Comment :
# code :
# method : Th.$^d$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 5.91 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.10 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.44 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.45 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.60 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.72 _ _ false

15
static/data/abs/furan_Th.$^e$_Litt..dat
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@ -1,15 +0,0 @@
# Molecule : Furan
# Comment :
# code :
# method : Th.$^e$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 6.42 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.66 _ _ 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) 7.36 _ _ false

18
static/data/abs/glyoxal_Th.$^b$_Litt..dat
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@ -1,18 +0,0 @@
# Molecule : Glyoxal
# Comment :
# code :
# method : Th.$^b$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_u (n \rightarrow \pi^\star) 3.10 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.68 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 7.54 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.83 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.63 _ _ false
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 4.12 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.35 _ _ false

14
static/data/abs/glyoxal_Th.$^g$_Litt..dat
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@ -1,14 +0,0 @@
# Molecule : Glyoxal
# Comment :
# code :
# method : Th.$^g$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_u (n \rightarrow \pi^\star) 2.93 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.63 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.61 _ _ false

18
static/data/abs/imidazole_Th.$^h$_Litt..dat
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@ -1,18 +0,0 @@
# Molecule : Imidazole
# Comment :
# code :
# method : Th.$^h$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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

15
static/data/abs/imidazole_Th.$^i$_Litt..dat
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@ -1,15 +0,0 @@
# Molecule : Imidazole
# Comment :
# code :
# method : Th.$^i$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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

12
static/data/abs/isobutene_Th.$^e$_Litt..dat
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@ -1,12 +0,0 @@
# Molecule : Isobutene
# Comment :
# code :
# method : Th.$^e$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_1 (\pi \rightarrow 3s) 6.40 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 6.96 _ _ false

15
static/data/abs/methylenecyclopropene_Th.$^c$_Litt..dat
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@ -1,15 +0,0 @@
# Molecule : Methylenecyclopropene
# Comment :
# code :
# method : Th.$^c$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 4.13 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.32 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.83 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.24 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false

13
static/data/abs/methylenecyclopropene_Th.$^d$_Litt..dat
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@ -1,13 +0,0 @@
# Molecule : Methylenecyclopropene
# Comment :
# code :
# method : Th.$^d$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 4.36 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.44 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false

24
static/data/abs/pyrazine_Th.$^a$_Litt..dat
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@ -1,24 +0,0 @@
# Molecule : Pyrazine
# Comment :
# code :
# method : Th.$^a$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_{3u} (n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.79 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.26 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.60 _ _ false
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.28 _ _ false
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.43 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.16 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.15 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.81 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 4.98 _ _ false

21
static/data/abs/pyrazine_Th.$^b$_Litt..dat
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@ -1,21 +0,0 @@
# Molecule : Pyrazine
# Comment :
# code :
# method : Th.$^b$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_{3u} (n \rightarrow \pi^\star) 4.12 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.83 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.89 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.31 _ _ false
1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.45 _ _ false
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.50 _ _ false
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.96 _ _ false

20
static/data/abs/pyrazine_Th.$^c$_Litt..dat
View File

@ -1,20 +0,0 @@
# Molecule : Pyrazine
# Comment :
# code :
# method : Th.$^c$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_{3u} (n \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.24 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 6.04 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 7.07 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.08 _ _ false
1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.67 _ _ false
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.73 _ _ false
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.24 _ _ false

20
static/data/abs/pyrazine_Th.$^d$_Litt..dat
View File

@ -1,20 +0,0 @@
# Molecule : Pyrazine
# Comment :
# code :
# method : Th.$^d$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.19 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.81 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.46 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.99 _ _ false
1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.06 _ _ false
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.31 _ _ false
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.08 _ _ false

16
static/data/abs/pyridazine_Th.$^a$_Litt..dat
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@ -1,16 +0,0 @@
# Molecule : Pyridazine
# Comment :
# code :
# method : Th.$^a$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_1 (n \rightarrow \pi^\star) 3.48 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.66 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.61 _ _ false

17
static/data/abs/pyridazine_Th.$^b$_Litt..dat
View File

@ -1,17 +0,0 @@
# Molecule : Pyridazine
# Comment :
# code :
# method : Th.$^b$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_1 (n \rightarrow \pi^\star) 3.76 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 4.92 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.66 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.45 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.77 _ _ false

16
static/data/abs/pyridazine_Th.$^c$_Litt..dat
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@ -1,16 +0,0 @@
# Molecule : Pyridazine
# Comment :
# code :
# method : Th.$^c$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_1 (n \rightarrow \pi^\star) 3.65 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.52 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.20 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.44 _ _ false

16
static/data/abs/pyridazine_Th.$^d$_Litt..dat
View File

@ -1,16 +0,0 @@
# Molecule : Pyridazine
# Comment :
# code :
# method : Th.$^d$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_1 (n \rightarrow \pi^\star) 3.85 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.44 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.66 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.33 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.68 _ _ false

19
static/data/abs/pyridine_Th.$^b$_Litt..dat
View File

@ -1,19 +0,0 @@
# Molecule : Pyridine
# Comment :
# code :
# method : Th.$^b$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_1 (n \rightarrow \pi^\star) 4.90 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.31 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.96 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.90 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.29 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.42 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.37 _ _ false

19
static/data/abs/pyridine_Th.$^c$_Litt..dat
View File

@ -1,19 +0,0 @@
# Molecule : Pyridine
# Comment :
# code :
# method : Th.$^c$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_1 (n \rightarrow \pi^\star) 4.80 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.81 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.24 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.36 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.64 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.53 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.14 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.10 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.26 _ _ false

22
static/data/abs/pyridine_Th.$^d$_Litt..dat
View File

@ -1,22 +0,0 @@
# Molecule : Pyridine
# Comment :
# code :
# method : Th.$^d$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_1 (n \rightarrow \pi^\star) 4.95 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.12 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.33 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.42 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.72 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 4.96 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.22 _ _ false

25
static/data/abs/pyridine_Th.$^g$_Litt..dat
View File

@ -1,25 +0,0 @@
# Molecule : Pyridine
# Comment :
# code :
# method : Th.$^g$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_1 (n \rightarrow \pi^\star) 4.91 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.42 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.70 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.75 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.48 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.25 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.23 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.41 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.56 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 4.73 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.02 _ _ false

19
static/data/abs/pyrimidine_Th.$^a$_Litt..dat
View File

@ -1,19 +0,0 @@
# Molecule : Pyrimidine
# Comment :
# code :
# method : Th.$^a$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_1 (n \rightarrow \pi^\star) 4.26 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.03 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.10 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.81 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.24 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false

17
static/data/abs/pyrimidine_Th.$^b$_Litt..dat
View File

@ -1,17 +0,0 @@
# Molecule : Pyrimidine
# Comment :
# code :
# method : Th.$^b$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_1 (n \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.72 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.04 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.94 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.18 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.85 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.87 _ _ false

21
static/data/abs/pyrimidine_Th.$^c$_Litt..dat
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@ -1,21 +0,0 @@
# Molecule : Pyrimidine
# Comment :
# code :
# method : Th.$^c$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_1 (n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.29 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.98 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.35 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.84 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.11 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.71 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.81 _ _ false

17
static/data/abs/pyrimidine_Th.$^d$_Litt..dat
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@ -1,17 +0,0 @@
# Molecule : Pyrimidine
# Comment :
# code :
# method : Th.$^d$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_1 (n \rightarrow \pi^\star) 4.24 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.01 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.11 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.57 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false

20
static/data/abs/pyrrole_Th.$^a$_Litt..dat
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@ -1,20 +0,0 @@
# Molecule : Pyrrole
# Comment :
# code :
# method : Th.$^a$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 5.08 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.85 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.83 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.92 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.92 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 5.78 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.04 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.82 _ _ false

20
static/data/abs/pyrrole_Th.$^c$_Litt..dat
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@ -1,20 +0,0 @@
# Molecule : Pyrrole
# Comment :
# code :
# method : Th.$^c$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 5.10 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.79 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.81 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.96 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.61 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.07 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.74 _ _ false

16
static/data/abs/pyrrole_Th.$^h$_Litt..dat
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@ -1,16 +0,0 @@
# Molecule : Pyrrole
# Comment :
# code :
# method : Th.$^h$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 5.45 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.21 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.14 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.95 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.26 _ _ false

16
static/data/abs/pyrrole_Th.$^i$_Litt..dat
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@ -1,16 +0,0 @@
# Molecule : Pyrrole
# Comment :
# code :
# method : Th.$^i$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 5.20 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.95 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.04 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.37 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.57 _ _ false

15
static/data/abs/pyrrole_Th.$^j$_Litt..dat
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@ -1,15 +0,0 @@
# Molecule : Pyrrole
# Comment :
# code :
# method : Th.$^j$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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) 5.27 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.00 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.03 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.08 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false

29
static/data/abs/tetrazine_Th.$^g$_Litt..dat
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@ -1,29 +0,0 @@
# Molecule : Tetrazine
# Comment :
# code :
# method : Th.$^g$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_{3u} (n \rightarrow \pi^\star) 1.96 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.06 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 4.37 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.28 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.16 _ _ false
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 5.48 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 5.99 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.45 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 2.81 _ _ false
1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 3.76 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.29 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.67 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.08 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.09 _ _ false

28
static/data/abs/tetrazine_Th.$^h$_Litt..dat
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@ -1,28 +0,0 @@
# Molecule : Tetrazine
# Comment :
# code :
# method : Th.$^h$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_{3u} (n \rightarrow \pi^\star) 2.22 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.62 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.06 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.73 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.90 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.23 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 6.30 _ _ false
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.16 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.71 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 3.97 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 3.67 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.31 _ _ false

19
static/data/abs/tetrazine_Th.$^i$_Litt..dat
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@ -1,19 +0,0 @@
# Molecule : Tetrazine
# Comment :
# code :
# method : Th.$^i$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_{3u} (n \rightarrow \pi^\star) 2.01 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.09 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 4.34 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.47 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 4.92 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.32 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.26 _ _ false
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.20 _ _ false

20
static/data/abs/tetrazine_Th.$^j$_Litt..dat
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@ -1,20 +0,0 @@
# Molecule : Tetrazine
# Comment :
# code :
# method : Th.$^j$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_{3u} (n \rightarrow \pi^\star) 2.29 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.41 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 4.66 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.95 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 6.01 _ _ false
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.05 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false

26
static/data/abs/tetrazine_Th.$^k$_Litt..dat
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@ -1,26 +0,0 @@
# Molecule : Tetrazine
# Comment :
# code :
# method : Th.$^k$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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_{3u} (n \rightarrow \pi^\star) 2.46 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.78 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.87 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.28 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.39 _ _ false
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.16 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.80 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.49 _ _ false
1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 4.96 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false

22
static/data/abs/thiophene_Th.$^l$_Litt..dat
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@ -1,22 +0,0 @@
# Molecule : Thiophene
# Comment :
# code :
# method : Th.$^l$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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 (\pi \rightarrow \pi^\star) 5.33 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.72 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.93 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.30 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.35 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.23 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.69 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.75 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.50 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.90 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.88 _ _ false

22
static/data/abs/thiophene_Th.$^m$_Litt..dat
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@ -1,22 +0,0 @@
# Molecule : Thiophene
# Comment :
# code :
# method : Th.$^m$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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 (\pi \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.72 _ _ 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) 5.87 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.03 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.12 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.41 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.32 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.94 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.75 _ _ false

18
static/data/abs/thiophene_Th.$^n$_Litt..dat
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@ -1,18 +0,0 @@
# Molecule : Thiophene
# Comment :
# code :
# method : Th.$^n$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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 (\pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.10 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.05 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.30 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.28 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.36 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.81 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.71 _ _ false

22
static/data/abs/thiophene_Th.$^o$_Litt..dat
View File

@ -1,22 +0,0 @@
# Molecule : Thiophene
# Comment :
# code :
# method : Th.$^o$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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 (\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.97 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.23 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.17 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.68 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.97 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.74 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.96 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.01 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.83 _ _ false

17
static/data/abs/triazine_Th.$^b$_Litt..dat
View File

@ -1,17 +0,0 @@
# Molecule : Triazine
# Comment :
# code :
# method : Th.$^b$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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

18
static/data/abs/triazine_Th.$^d$_Litt..dat
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@ -1,18 +0,0 @@
# Molecule : Triazine
# Comment :
# code :
# method : Th.$^d$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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

18
static/data/abs/triazine_Th.$^g$_Litt..dat
View File

@ -1,18 +0,0 @@
# Molecule : Triazine
# Comment :
# code :
# method : Th.$^g$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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

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static/data/abs/triazine_Th.$^h$_Litt..dat
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# Molecule : Triazine
# Comment :
# code :
# method : Th.$^h$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.9b01216
# 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