10
0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-25 13:53:48 +01:00
QUESTDB_website/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat

16 lines
1.3 KiB
Plaintext

# Molecule : Thioacetone
# Comment :
# code :
# method : CCSDTQ,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) 5.66 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.07 _ _ 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) 6.96 _ _ false