mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 13:53:48 +01:00
18 lines
1.5 KiB
Plaintext
18 lines
1.5 KiB
Plaintext
# Molecule : Thioacetone
|
|
# Comment :
|
|
# code :
|
|
# method : CCSDT,6-31+G(d)
|
|
# geom : CC3,aug-CC-pVTZ
|
|
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
|
|
# 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 (n \rightarrow \pi^\star) 2.56 _ _ false
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.64 _ _ false
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ false
|
|
1 1 A_1 2 1 B_2 (n \rightarrow 4p) 6.59 _ _ false
|
|
1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.95 _ _ false
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 2.34 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.45 _ _ false
|