mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-06 22:23:59 +01:00
14 lines
978 B
Plaintext
14 lines
978 B
Plaintext
|
# Molecule : Cyclopentadiene
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : Exp.$^f$,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 A_2 (\pi \rightarrow 3s) 5.63 _ _ false
|
||
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.35 _ _ false
|
||
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.31 _ _ false
|