2020-02-05 19:58:03 +01:00
|
|
|
# Molecule : Pyridazine
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : Th.$^d$,Litt.
|
|
|
|
|
# geom :
|
2020-02-07 10:08:36 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-05 19:58:03 +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_1 (n \rightarrow \pi^\star) 3.85 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.44 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.20 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.66 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.33 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.68 _ _ false
|
