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Add tertrazine

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This commit is contained in:
Mickaël Véril 2020-02-12 18:12:21 +01:00
parent 76ed53514e
commit c0f03027ff
5 changed files with 145 additions and 0 deletions
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static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Tetrazine
# Comment :
# code :
# method : CC3(FC),6-31+G(d)
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 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(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Tetrazine
# Comment :
# code :
# method : CC3(FC),aug-cc-pVDZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 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(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Tetrazine
# Comment :
# code :
# method : CC3(FC),aug-cc-pVQZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.68 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.19 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.90 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.22 _ _ 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) 7.60 _ _ 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) 1.86 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.45 _ _ false
1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.21 _ _ 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) 7.34 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.43 _ _ false

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static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Tetrazine
# Comment :
# code :
# method : CC3(FC),aug-cc-pVTZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 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_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Tetrazine
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ 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) 6.17 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.88 _ _ 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) 5.50 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.58 _ _ false
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.10 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.91 _ _ 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) 3.43 _ _ 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) 4.53 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.04 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.32 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false