2020-04-30 15:20:39 +02:00
|
|
|
# Molecule : Difluorodiazirine
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CCSD,aug-cc-pVTZ
|
2020-08-31 09:47:12 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#4,0
|
2020-04-30 15:20:39 +02:00
|
|
|
|
2020-09-22 10:05:05 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
2020-04-30 15:20:39 +02:00
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
|
|
|
1 1 A_1 1 1 B_1 _ 3.83 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 _ 7.10 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 _ 8.69 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 _ 3.07 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 _ 5.40 _ _ false
|
|
|
|
|
1 1 A_1 2 3 B_1 _ 5.84 _ _ false
|
