2021-10-30 16:59:30 +02:00
|
|
|
# Molecule : Tetrazine
|
2020-03-26 16:30:20 +01:00
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2021-10-30 16:59:30 +02:00
|
|
|
# method : TBE,aug-cc-pVTZ
|
2020-08-28 14:14:41 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2021-11-03 07:53:53 +01:00
|
|
|
# set : QUEST#2,0
|
2020-03-26 16:30:20 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-03-26 16:30:20 +01:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2021-10-30 16:59:30 +02:00
|
|
|
1 1 A_g 2 1 A_g (\mathrm{V};double) 4.61 0.7 _ true
|
|
|
|
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.15 0.7 _ true
|
|
|
|
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.51 5.7 _ true
|
