mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
12 lines
725 B
Plaintext
12 lines
725 B
Plaintext
# Molecule : \ce{HPS}
|
|
# Comment :
|
|
# code :
|
|
# method : CCSDT-3,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 1 A_1 1 1 A^{\prime\prime} _ 1.60 _ _ false
|