mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 14:23:42 +01:00
25 lines
2.5 KiB
Plaintext
25 lines
2.5 KiB
Plaintext
# Molecule : Pyrazine
|
|
# Comment :
|
|
# code :
|
|
# method : Th.$^a$,Litt.
|
|
# geom :
|
|
# 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_1 1 1 B_{3u} (n \rightarrow \pi^\star) 3.83 _ _ false
|
|
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.36 _ _ false
|
|
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.79 _ _ false
|
|
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.50 _ _ false
|
|
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.26 _ _ false
|
|
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.60 _ _ false
|
|
1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.28 _ _ false
|
|
1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.43 _ _ false
|
|
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.16 _ _ false
|
|
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.15 _ _ false
|
|
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.28 _ _ false
|
|
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.19 _ _ false
|
|
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.81 _ _ false
|
|
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 4.98 _ _ false
|