mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 13:53:48 +01:00
13 lines
882 B
Plaintext
13 lines
882 B
Plaintext
# Molecule : Cyanoacetylene
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CCSDTQ,6-31+G(d)
|
|
# 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^+ 1 1 \Sigma^- _ 6.02 _ _ false
|
|
1 1 \Sigma^+ 1 1 \Delta _ 6.29 _ _ false
|