2020-02-09 14:04:10 +01:00
|
|
|
# Molecule : Propynal
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2020-02-10 13:11:19 +01:00
|
|
|
# method : TBE,CBS
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-02-09 14:04:10 +01:00
|
|
|
# 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) 3.81 89.0 0.000 false
|
|
|
|
|
1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 92.9 0.000 false
|
|
|
|
|
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.48 97.4 _ false
|
|
|
|
|
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 98.3 _ false
|
