mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 02:16:11 +02:00
13 lines
872 B
Plaintext
13 lines
872 B
Plaintext
# Molecule : Carbon trimer
|
|
# Comment :
|
|
# code :
|
|
# method : CC3,6-31+G(d)
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 10.1021/acs.jctc.8b01205
|
|
|
|
# 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 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false
|
|
1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false
|