2020-04-30 15:20:39 +02:00
|
|
|
# Molecule : Difluorodiazirine
|
|
|
|
|
# Comment :
|
2020-09-15 15:21:02 +02:00
|
|
|
# code : Q-CHEM
|
2020-04-30 15:20:39 +02:00
|
|
|
# method : ADC(2.5),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 _ 3.63 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 _ 6.95 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 _ 8.46 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 _ 2.89 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 _ 5.38 _ _ false
|
|
|
|
|
1 1 A_1 2 3 B_1 _ 5.72 _ _ false
|
