2020-02-13 15:20:35 +01:00
|
|
|
# Molecule : Cyclopropenone
|
|
|
|
|
# Comment :
|
2020-02-14 11:23:53 +01:00
|
|
|
# code : Gaussian
|
2020-02-13 15:20:35 +01:00
|
|
|
# method : CIS(D),aug-cc-pVTZ
|
2020-03-05 14:53:51 +01:00
|
|
|
# geom : CC3,aug-CC-pVTZ
|
2020-02-14 11:23:53 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216,true
|
2020-02-13 15:20:35 +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 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false
|
2020-03-05 14:53:51 +01:00
|
|
|
1 1 A_1 2 1 B_2 _ 6.60 _ _ false
|
|
|
|
|
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.48 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.54 _ _ false
|
|
|
|
|
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.22 _ _ false
|
2020-02-13 15:20:35 +01:00
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.97 _ _ false
|
