mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
13 lines
870 B
Plaintext
13 lines
870 B
Plaintext
# Molecule : \ce{H2PS}
|
|
# Comment :
|
|
# code :
|
|
# method : U-CC3,aug-cc-pVTZ
|
|
# geom :
|
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
|
|
|
# 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 2 A^\prime 1 2 A^{\prime\prime} _ 1.16 _ _ false
|
|
1 2 A^\prime 2 2 A^\prime _ 2.75 _ _ false
|