2020-03-28 16:08:10 +01:00
|
|
|
# Molecule : Tetrazine
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : TBE,CBS
|
2020-08-28 14:14:41 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#2,0
|
2020-03-28 16:08:10 +01:00
|
|
|
|
2020-09-22 10:05:05 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
2020-03-28 16:08:10 +01:00
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-04-02 17:13:15 +02:00
|
|
|
1 1 A_g 2 1 A_g _ 4.60 1 _ false
|
|
|
|
|
1 1 A_g 1 1 B_{3g} _ 6.14 1 _ false
|
|
|
|
|
1 1 A_g 1 3 B_{3g} _ 5.51 6 _ false
|
