mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : \ce{HCP}
|
|
# Comment :
|
|
# code :
|
|
# method : TBE,CBS
|
|
# geom :
|
|
# DOI : 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^- _ 4.81 _ _ false
|
|
1 1 \Sigma^+ 1 1 \Delta _ 5.10 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.49 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Delta _ 4.20 _ _ false
|