2020-02-09 14:04:10 +01:00
|
|
|
# Molecule : Thiopropynal
|
|
|
|
# Comment :
|
|
|
|
# code :
|
2020-02-10 13:11:19 +01:00
|
|
|
# method : TBE(FC),aug-cc-pVTZ
|
2020-02-09 14:04:10 +01:00
|
|
|
# geom :
|
|
|
|
# DOI :
|
|
|
|
|
|
|
|
# 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'' (\mathrm{V}; n \rightarrow \pi^\star) 2.03 87.5 0.000 false
|
|
|
|
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 1.80 97.2 _ false
|