mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
14 lines
980 B
Plaintext
14 lines
980 B
Plaintext
|
# Molecule : Cyanogen
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CC3(Full),d-aug-cc-pVQZ
|
||
|
|
# geom :
|
||
|
|
# DOI :
|
||
|
|
|
||
|
|
# 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^- _ 6.38 _ _ false
|
||
|
|
1 1 A_1 1 1 \Delta_u _ 6.65 _ _ false
|
||
|
|
1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false
|