mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Cyclopropenethione
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CCSDT-3,aug-cc-pVTZ
|
|
# 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 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false
|
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 _ _ false
|
|
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.38 _ _ false
|
|
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false
|
|
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.97 _ _ false
|