2020-02-05 09:53:40 +01:00
|
|
|
# Molecule : Glyoxal
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2020-03-20 10:32:24 +01:00
|
|
|
# method : experimental,CBS
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-09 14:39:46 +02:00
|
|
|
# article : 10.1021/acs.jctc.9b01216
|
2020-02-05 09:53:40 +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
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.8 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.4 _ _ true
|
|
|
|
|
1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 7.45 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.7 _ _ true
|
|
|
|
|
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.5 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.8 _ _ true
|
|
|
|
|
1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.2 _ _ true
|
