mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 05:33:55 +01:00
19 lines
1.6 KiB
Plaintext
19 lines
1.6 KiB
Plaintext
# Molecule : Benzene
|
|
# Comment :
|
|
# code :
|
|
# method : Th.$^a$,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) 4.84 _ _ false
|
|
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.30 _ _ false
|
|
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.38 _ _ false
|
|
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 6.86 _ _ false
|
|
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 6.91 _ _ false
|
|
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 3.89 _ _ false
|
|
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false
|
|
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.49 _ _ false
|