2020-04-30 15:20:39 +02:00
|
|
|
# Molecule : Difluorodiazirine
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CC3,6-31+G(d)
|
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
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 _ 7.13 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 _ 8.51 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 _ 3.09 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 _ 5.48 _ _ false
|
|
|
|
|
1 1 A_1 2 3 B_1 _ 5.86 _ _ false
|
