mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-09-01 16:53:54 +02:00
19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Tetrazine
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CCSDT-3,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} (\mathrm{V}; n \rightarrow \pi^\star) 2.52 _ _ false
|
|
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false
|
|
1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.77 _ _ true
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false
|
|
1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.32 _ _ false
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.05 _ _ false
|