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Add tetrazine

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This commit is contained in:
Mickaël Véril 2020-02-05 18:05:41 +01:00
parent 24940ab48d
commit c61f6cd36c
13 changed files with 326 additions and 0 deletions
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29
static/data/abs/tetrazine_CC3_6-31+G(d).dat Normal file
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# Molecule : Tetrazine
# 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 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ false
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ 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) 3.48 _ _ false
1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false

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static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Tetrazine
# 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 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ false
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.43 _ _ false
1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false

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static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Tetrazine
# 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 B_{3u} (n \rightarrow \pi^\star) 2.46 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.67 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.91 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.23 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.52 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ false
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.44 _ _ false
1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.20 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false

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static/data/abs/tetrazine_CCSDT_6-31+G(d).dat Normal file
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# Molecule : Tetrazine
# 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 B_{3u} (n \rightarrow \pi^\star) 2.54 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.26 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.52 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.88 _ _ 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) 4.25 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.64 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.50 _ _ false

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static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Tetrazine
# 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 B_{3u} (n \rightarrow \pi^\star) 2.50 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.70 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.25 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.59 _ _ 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) 6.98 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.44 _ _ false
1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false

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static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Tetrazine
# 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 B_{3u} (n \rightarrow \pi^\star) 2.47 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.96 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.53 _ _ false

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static/data/abs/tetrazine_Exp.$^l$_Litt..dat Normal file
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# Molecule : Tetrazine
# Comment :
# code :
# method : Exp.$^l$,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 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.6 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.5 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.92 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.7 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 2.90 _ _ false

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static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat Normal file
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# Molecule : Tetrazine
# 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 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 4.61 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.95 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.56 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.63 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.62 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 6.15 _ _ false
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.76 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.73 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.24 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.70 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.27 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.13 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.51 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.56 _ _ false

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static/data/abs/tetrazine_Th.$^g$_Litt..dat Normal file
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# Molecule : Tetrazine
# 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 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

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static/data/abs/tetrazine_Th.$^h$_Litt..dat Normal file
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# Molecule : Tetrazine
# 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 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 Normal file
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# Molecule : Tetrazine
# 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 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 Normal file
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# Molecule : Tetrazine
# Comment :
# code :
# method : Th.$^j$,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 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 Normal file
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# Molecule : Tetrazine
# Comment :
# code :
# method : Th.$^k$,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 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