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QUESTDB_website/static/data/abs/tetrazine_TBE_CBS_double.dat

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2020-03-28 16:08:10 +01:00
# Molecule : Tetrazine
# Comment :
# code :
# method : TBE,CBS
# geom :
# DOI : 10.1021/acs.jctc.8b01205
# 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_g 2 1 A_g _ 4.60 1 _ false
1 1 A_g 1 1 B_{3g} _ 6.14 1 _ false
1 1 A_g 1 3 B_{3g} _ 5.51 6 _ false