mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 14:23:42 +01:00
18 lines
1.5 KiB
Plaintext
18 lines
1.5 KiB
Plaintext
# Molecule : Glyoxal
|
|
# Comment :
|
|
# code :
|
|
# method : Exp.$^h$,Litt.
|
|
# geom :
|
|
# 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_1 1 1 A_u (n \rightarrow \pi^\star) 2.8 _ _ false
|
|
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.4 _ _ true
|
|
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 7.45 _ _ false
|
|
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.7 _ _ true
|
|
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.5 _ _ false
|
|
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.8 _ _ true
|
|
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.2 _ _ true
|