2020-02-09 14:04:10 +01:00
|
|
|
# Molecule : Thioacetone
|
|
|
|
|
# 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
|
2020-02-10 16:04:09 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-09 14:04:10 +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
|
2020-03-27 14:35:01 +01:00
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.54 88.9 _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.61 91.3 0.052 false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 90.6 0.242 false
|
|
|
|
|
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.52 92.4 0.028 false
|
|
|
|
|
1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.64 91.6 0.023 false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.34 97.4 _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 98.7 _ false
|
