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QUESTDB_website/static/data/abs/tetrazine_exp.dat

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2020-03-07 13:12:54 +01:00
# Molecule : Tetrazine
# Comment :
# code :
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# method : experimental,CBS
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# geom : experimental
# 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
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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 _ _ true
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