mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
12 lines
741 B
Plaintext
12 lines
741 B
Plaintext
# Molecule : Cyanoacetylene
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3,6-31+G(d)
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 10.1021/acs.jctc.9b01216
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
|
1 1 A^\prime 1 1 A^{\prime\prime} _ 3.70 _ _ false
|