mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 22:33:56 +01:00
16 lines
1.2 KiB
Plaintext
16 lines
1.2 KiB
Plaintext
# Molecule : Imidazole
|
|
# Comment :
|
|
# code :
|
|
# method : Th.$^i$,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 A' (\pi \rightarrow \pi^\star) 6.25 _ _ false
|
|
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.65 _ _ false
|
|
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.65 _ _ false
|
|
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.64 _ _ false
|
|
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.25 _ _ false
|