mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 13:53:48 +01:00
20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Glyoxal
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CCSDT,6-31+G(d)
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# 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_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false
|
|
1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.32 _ _ false
|
|
1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ true
|
|
1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.83 _ _ false
|
|
1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.74 _ _ false
|
|
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false
|
|
1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.95 _ _ false
|
|
1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false
|
|
1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false
|