mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 13:53:48 +01:00
14 lines
1017 B
Plaintext
14 lines
1017 B
Plaintext
# Molecule : Cyanogen
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3,aug-cc-pVDZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
|
|
|
# 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_g^+ 1 1 \Sigma_u^- _ 6.52 _ _ false
|
|
1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.77 _ _ false
|
|
1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.89 _ _ false
|