mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
13 lines
862 B
Plaintext
13 lines
862 B
Plaintext
|
# Molecule : Pyrazine
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : SC-NEVPT2,aug-cc-pVQZ
|
||
|
|
# 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) 8.07 _ _ false
|
||
|
|
1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false
|