2020-01-07 15:21:04 +01:00
|
|
|
# Molecule : Methanimine
|
|
|
|
|
# Comment :
|
2020-01-12 17:34:32 +01:00
|
|
|
# code : Dalton
|
2020-01-07 15:21:04 +01:00
|
|
|
# method : CC3(Full),aug-cc-pV5Z
|
2020-01-10 16:16:39 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#1,0
|
2020-01-07 15:21:04 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-01-07 15:21:04 +01:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false
|
|
|
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false
|
