mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
12 lines
703 B
Plaintext
12 lines
703 B
Plaintext
|
# Molecule : Hexatriene
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CC3
|
||
|
|
# geom :
|
||
|
|
# DOI : 10.1021/acs.jctc.8b01205
|
||
|
|
|
||
|
|
# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false
|