Table 1.

Summary of experimental and theoretical results for WT, M160Q, and M160H

CuA variant	E(GSπu)–E(GSσu*), cm−1†	Populations at 25 °C, σu*:πu	E(ESπu)–E(GSσu*), cm−1‡	Eψ→ψ*, cm−1§	ε, mV¶	kET, s−1||	λexp, eV††	λcalc, eV‡‡		ΔG# = λexp/4, cm−1
								σu*	πu
M160H	200	72:28	3,970	6,050	148	0.81	0.63	0.26	0.48	1,270
WT	600	95:5	4,690	6,325	293	2.03	0.46	0.32	0.63	928
M160Q	900	99:1	4,810	6,375	158	1.65	0.45	0.41	0.57	907

^†Calculated from fits of the temperature dependences of the NMR signals. GS, ground state.

^‡Calculated from the g_// values reported by Ledesma et al. (21) as done by Gorelsky et al. (16). ES, excited state

^§Calculated as half the energy of the intervalence band.

^¶Reported by Ledesma et al. (21).

^||Determined from electrochemical measurements (this work).

^††Determined from the temperature dependences of k_ET.

^‡‡Obtained from QM calculations.