mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
14 lines
1010 B
Plaintext
14 lines
1010 B
Plaintext
|
# Molecule : Vinyl
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : U-CCSD,aug-cc-pVTZ
|
||
|
|
# geom :
|
||
|
|
# DOI : 10.1007/s10686-008-9119-4,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 1 A_1 1 2 A^{\prime\prime} _ 3.51 _ _ false
|
||
|
|
1 1 A_1 2 2 A^{\prime\prime} _ 4.91 _ _ false
|
||
|
|
1 1 A_1 1 2 A^\prime _ 6.38 _ _ false
|