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QUESTDB_website/static/data/abs/pyrazine_exp.dat

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# Molecule : Pyrazine
# Comment :
# code :
# method : experimental,CBS
# geom : CC3,aug-cc-pVTZ
# 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
1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 3.93 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.8 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.19 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.5 _ _ false
1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.33 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.4 _ _ true
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.2 _ _ false
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 4.49 _ _ false