mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
18 lines
1.5 KiB
Plaintext
18 lines
1.5 KiB
Plaintext
# Molecule : Tetrazine
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CCSDT,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 2.47 _ _ false
|
|
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.69 _ _ false
|
|
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 5.96 _ _ true
|
|
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.93 _ _ false
|
|
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false
|
|
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false
|
|
1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.53 _ _ false
|