mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
13 lines
887 B
Plaintext
13 lines
887 B
Plaintext
# Molecule : Thiopropynal
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3(FC),aug-cc-pVQZ
|
|
# geom : CC3/aug-CC-pVTZ
|
|
# DOI : 10.1021/acs.jctc.9b01216,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 1 A'' (n \rightarrow \pi^\star) 2.06 _ _ false
|
|
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.82 _ _ false
|