mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 18:06:06 +02:00
14 lines
1020 B
Plaintext
14 lines
1020 B
Plaintext
# Molecule : Tetrazine
|
|
# Comment :
|
|
# code :
|
|
# method : SC-NEVPT2,6-31+G(d)
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 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 (n,n \rightarrow \pi^\star,\pi^\star) 4.82 _ _ false
|
|
1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.30 _ _ false
|
|
1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.69 _ _ false
|