2020-04-30 15:20:39 +02:00
|
|
|
# Molecule : Formylfluoride
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : FCI,aug-cc-pVDZ
|
2020-08-31 09:47:12 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-09 14:39:46 +02:00
|
|
|
# article : 10.1021/acs.jctc.0c00227
|
2020-04-30 15:20:39 +02:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-06-05 16:09:47 +02:00
|
|
|
1 1 A^\prime 1 1 A^{\prime\prime} _ 6.00 _ _ false
|
|
|
|
|
1 1 A^\prime 1 3 A^{\prime\prime} _ 5.65 _ _ false
|
