2020-03-28 16:08:10 +01:00
|
|
|
# Molecule : Pyrazine
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : TBE,CBS
|
2020-08-28 14:14:41 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-09 14:39:46 +02:00
|
|
|
# article : 10.1021/acs.jctc.8b01205
|
2020-03-28 16:08:10 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-04-02 17:13:15 +02:00
|
|
|
1 1 A_g 2 1 A_g _ 8.04 12 _ false
|
|
|
|
|
1 1 A_g 3 1 A_g _ 8.69 71 _ false
|
