2020-02-06 10:05:13 +01:00
|
|
|
# Molecule : Triazine
|
|
|
|
# Comment :
|
|
|
|
# code :
|
|
|
|
# method : Th.$^b$,Litt.
|
|
|
|
# geom :
|
2020-02-07 10:08:36 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-06 10:05:13 +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 A_1'' (n \rightarrow \pi^\star) 4.58 _ _ false
|
|
|
|
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.74 _ _ false
|
|
|
|
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.69 _ _ false
|
|
|
|
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.35 _ _ false
|
|
|
|
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.21 _ _ false
|
|
|
|
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.38 _ _ false
|
|
|
|
1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.82 _ _ false
|