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QUESTDB_website/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat

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# Molecule : Tetrazine
# Comment :
# code :
# method : PC-NEVPT2,6-31+G(d)
# 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
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.75 _ _ false
1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.25 _ _ false
1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.63 _ _ false