mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 18:36:14 +02:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Pyrazine
|
|
# Comment :
|
|
# code :
|
|
# method : Th.$^b$,Litt.
|
|
# geom :
|
|
# DOI :
|
|
|
|
# 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_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.12 _ _ false
|
|
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
|
|
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.75 _ _ false
|
|
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.85 _ _ false
|
|
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.83 _ _ false
|
|
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false
|
|
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.89 _ _ false
|
|
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.31 _ _ false
|
|
1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.45 _ _ false
|
|
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.50 _ _ false
|
|
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.96 _ _ false
|