Molecular Orbital Constants for Trifluoromethyl radical (CF3)
MO B (eV) U (eV) N Q DblIon Special Remarks
1e 717.68 1013.31 4 1 Yes none UHF(averaged)
1a1 717.67 1013.33 2 1 Yes none none
2a1 313.60 436.43 2 1 Yes none none
3a1 47.82 92.38 2 1 Yes none none
2e 45.39 105.15 4 1 Yes none none
4a1 24.70 84.37 2 1 No none B from OVGF
3e 21.44 77.03 4 1 No none B from OVGF
5a1 20.07 69.93 2 1 No none B from OVGF
4e 17.99 86.59 4 1 No none B from OVGF
5e 17.07 90.60 4 1 No none B from OVGF
1a2 16.50 94.64 2 1 No none B from OVGF
6a1 11.1 73.10 1 1 No none Vertical ionization energy from Horn et al, Ber. Bunsenges. Phys. Chem. 99, 323 (1995).