2020-02-13 13:36:34 +01:00
|
|
|
# Molecule : Cyanogen
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CASPT2(8,8),6-31+G(d)
|
2020-03-05 14:53:51 +01:00
|
|
|
# geom : CC3,aug-CC-pVTZ
|
2020-02-14 11:23:53 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216,true
|
2020-02-13 13:36:34 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
|
|
|
1 1 A_1 1 1 \Sigma_u^- _ 6.63 _ _ false
|
|
|
|
|
1 1 A_1 1 1 \Delta_u _ 6.93 _ _ false
|
|
|
|
|
1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false
|
