2020-04-30 15:20:39 +02:00
|
|
|
# Molecule : Allyl
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2020-09-09 13:31:44 +02:00
|
|
|
# method : TBE,aug-cc-pVTZ
|
2020-08-31 09:47:12 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-04 14:19:53 +02:00
|
|
|
# DOI : 10.1021/acs.jctc.0c00227
|
2020-04-30 15:20:39 +02:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-06-05 16:09:47 +02:00
|
|
|
1 2 A_2 1 2 B_1 _ 3.39 _ _ false
|
|
|
|
|
1 2 A_2 1 2 A_1 _ 4.99 _ _ false
|
