mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
13 lines
851 B
Plaintext
13 lines
851 B
Plaintext
# Molecule : Glyoxal
|
|
# Comment :
|
|
# code :
|
|
# method : CC3,6-31+G(d)
|
|
# geom :
|
|
# DOI : 10.1021/acs.jctc.8b01205
|
|
|
|
# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 0 _ false
|
|
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.78 65 _ false
|