mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 22:33:56 +01:00
18 lines
1.5 KiB
Plaintext
18 lines
1.5 KiB
Plaintext
# Molecule : Tetrazine
|
|
# Comment :
|
|
# code :
|
|
# method : experimental,CBS
|
|
# geom : experimental
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
|
|
|
# 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 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false
|
|
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.6 _ _ false
|
|
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.97 _ _ false
|
|
1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.5 _ _ false
|
|
1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.92 _ _ true
|
|
1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.7 _ _ false
|
|
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.90 _ _ false
|