Molecular Orbital Constants for Benzene (C6H6)
MO B (eV) U (eV) N Q DblIon Special Remarks
1a1g 305.86 435.7 2 1 Yes none none
1e1u 305.84 435.86 4 1 Yes none none
1e2g 305.81 436.23 4 1 Yes none none
1b1u 305.8 436.41 2 1 Yes none none
2a1g 31.32 39.01 2 1 Yes none none
2e1u 27.64 42.09 4 1 Yes none none
2e2g 19.7 38.78 4 1 No none B from OVGF
3a1g 17.31 25.22 2 1 No none B from OVGF
2b1u 15.79 34.02 2 1 No none B from OVGF
1b2u 14.79 39.65 2 1 No none B from OVGF
3e1u 14.41 32.22 4 1 No none B from OVGF
1a2u 12.31 23.81 2 1 No none B from OVGF
3e2g 12.09 37.55 4 1 No none B from OVGF
1e1g 9.37 28.12 4 1 No none B from est. CCSD(T)