2020-02-04 14:25:11 +01:00
|
|
|
# Molecule : Cyclopropenone
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2020-02-10 12:04:44 +01:00
|
|
|
# method : experimental
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-02-07 10:08:36 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-04 14:25:11 +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
|
|
|
|
|
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.13 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.5 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.22 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 _ 6.1 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.88 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) $\sim$ _ _ false
|
