2020-01-13 11:41:28 +01:00
|
|
|
# Molecule : Thioformaldehyde
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CC(3),aug-cc-pVTZ
|
2020-01-13 11:44:20 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-01-13 12:10:37 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
2020-01-13 11:41:28 +01:00
|
|
|
|
|
|
|
|
# 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_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.90 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false
|
