mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
14 lines
1.0 KiB
Plaintext
14 lines
1.0 KiB
Plaintext
# Molecule : Vinyl
|
|
# Comment :
|
|
# code :
|
|
# method : TBE,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 10.1021/acs.jctc.0c00227
|
|
|
|
# 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^{\prime\prime} 2 2 A^{\prime\prime} _ 3.26 _ _ false
|
|
1 2 A^{\prime\prime} 3 2 A^{\prime\prime} _ 4.69 _ _ false
|
|
1 2 A^{\prime\prime} 1 2 A^\prime _ 6.20 _ _ false
|