2020-04-30 15:20:39 +02:00
|
|
|
# Molecule : \ce{CN}
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : U-CCSD,aug-cc-pVTZ
|
2020-08-31 09:47:12 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-04 14:19:53 +02:00
|
|
|
# DOI : 10.1021/acs.jctc.0c00227
|
2020-04-30 15:20:39 +02:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-06-05 16:09:47 +02:00
|
|
|
1 2 \Sigma^+ 1 2 \Pi _ 1.56 _ _ false
|
|
|
|
|
1 2 \Sigma^+ 2 2 \Sigma^+ _ 3.54 _ _ false
|
