mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 14:11:51 +02:00
14 lines
989 B
Plaintext
14 lines
989 B
Plaintext
# Molecule : Tetrazine
|
|
# Comment :
|
|
# code :
|
|
# method : TBE,CBS
|
|
# geom :
|
|
# DOI : 10.1021/acs.jctc.8b01205
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
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
|