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QUESTDB_website/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat
2020-08-06 18:42:59 +02:00

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# Molecule : Cyclopropenone
# 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 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.06 _ _ false