10
0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-25 13:53:48 +01:00
QUESTDB_website/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat

14 lines
1004 B
Plaintext

# Molecule : \ce{CH}
# Comment :
# code :
# method : RO-CCSD,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 \Pi 1 2 \Delta _ 3.17 _ _ false
1 2 \Pi 1 2 \Sigma^- _ 4.39 _ _ false
1 2 \Pi 1 2 \Sigma^+ _ 5.36 _ _ false