mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Glyoxal
|
|
# Comment :
|
|
# code :
|
|
# method : CC3(FC),d-aug-cc-pVQZ
|
|
# geom :
|
|
# DOI :
|
|
|
|
# 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) 2.88 _ _ false
|
|
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false
|
|
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ false
|
|
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false
|
|
1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false
|
|
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false
|
|
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false
|
|
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.18 _ _ false
|
|
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false
|