2020-02-05 17:54:32 +01:00
|
|
|
# Molecule : Pyrazine
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2020-02-10 12:04:44 +01:00
|
|
|
# method : experimental
|
2020-02-05 17:54:32 +01:00
|
|
|
# geom :
|
2020-02-07 10:08:36 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-05 17:54:32 +01:00
|
|
|
|
|
|
|
|
# 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) 3.93 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.8 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.19 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.5 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.33 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.04 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.4 _ _ true
|
|
|
|
|
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.2 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.49 _ _ false
|
