mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 18:06:06 +02:00
13 lines
859 B
Plaintext
13 lines
859 B
Plaintext
# Molecule : Allyl
|
|
# Comment :
|
|
# code :
|
|
# method : RO-CC3,aug-cc-pVTZ
|
|
# geom :
|
|
# DOI : 10.1021/acs.jctc.0c00227,true
|
|
|
|
# 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 2 A_2 1 2 B_1 _ 3.44 _ _ false
|
|
1 2 A_2 1 2 A_1 _ 4.95 _ _ false
|