mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 05:33:55 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Thioacetone
|
|
# Comment :
|
|
# code : ORCA
|
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
|
# geom : CC3,aug-CC-pVTZ
|
|
# article : 10.1021/acs.jctc.9b01216
|
|
|
|
# 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) 2.47 _ _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.72 _ _ false
|
|
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.62 _ _ false
|
|
1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.76 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.25 _ _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.22 _ _ false
|