mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 18:06:06 +02:00
16 lines
1.2 KiB
Plaintext
16 lines
1.2 KiB
Plaintext
# Molecule : Ketene
|
|
# Comment :
|
|
# code :
|
|
# method : Exp.,Litt.
|
|
# geom :
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
|
|
|
# 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_2 (\pi \rightarrow \pi^\star) 3.7 _ _ false
|
|
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.86 _ _ false
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.8 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.0 _ _ false
|
|
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.8 _ _ false
|