Table 1.

Computational data^a for the semiconductors and the semiconductor/MB complexes.

Semiconductor	HOMO Energy (eV)	CT Excited State Energy (eV)	CT Excited State Oscillator Strength	Computed EF	Experimental EF
DFP-4T	−6.91	1.35	0.024	1.3 × 104	2.7 ± 1.4 × 105
DFPCO-4T	−7.24	1.62	0.009	6.2 × 102	6.1 ± 2.3 × 103
DFH-4T	−7.10	1.43	0.011	2.3 × 103	3.4 ± 1.3 × 103

^aHighest occupied molecular orbital (HOMO) energies of isolated semiconductor molecules, CT excited state energies, CT excited state oscillator strengths, and SERS enhancement factors on resonance with the CT excited state for the semiconductor/MB complexes at the INDO/SCI level