2020-04-30 15:20:39 +02:00
|
|
|
# Molecule : Difluorodiazirine
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CC3,aug-cc-pVTZ
|
|
|
|
|
# geom :
|
2020-05-13 16:25:11 +02:00
|
|
|
# DOI : 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
|
|
|
|
|
1 1 A_1 1 1 B_1 _ 3.74 _ 0.002 false
|
|
|
|
|
1 1 A_1 1 1 B_2 _ 8.50 _ 0.026 false
|
|
|
|
|
1 1 A_1 1 1 A_2 _ 7.02 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 _ 3.03 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 _ 5.45 _ _ false
|
|
|
|
|
1 1 A_1 2 3 B_1 _ 5.81 _ _ false
|
