mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
19 lines
1.6 KiB
Plaintext
19 lines
1.6 KiB
Plaintext
# Molecule : Benzene
|
|
# Comment :
|
|
# code :
|
|
# method : Th.$^c$,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_{2u} (\pi \rightarrow \pi^\star) 5.06 _ _ false
|
|
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.22 _ _ false
|
|
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.42 _ _ false
|
|
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.06 _ _ false
|
|
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.12 _ _ false
|
|
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 3.88 _ _ false
|
|
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.72 _ _ false
|
|
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.54 _ _ false
|