mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 02:16:11 +02:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : Cyanoacetylene
|
|
# Comment :
|
|
# code : MOLPRO
|
|
# method : NEVPT2,aug-cc-pVTZ
|
|
# 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^- _ 5.78 _ _ false
|
|
1 1 \Sigma^+ 1 1 \Delta _ 6.10 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.45 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Delta _ 5.19 _ _ false
|