mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 18:06:06 +02:00
14 lines
1014 B
Plaintext
14 lines
1014 B
Plaintext
# Molecule : \ce{HCP}
|
|
# Comment :
|
|
# code :
|
|
# method : CCSDTQ,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 10.1021/acs.jctc.0c00227
|
|
|
|
# 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 \Sigma^+ 1 1 \Sigma^- _ 4.84 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.46 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Delta _ 4.21 _ _ false
|