Table 1. Free Energy Differences between ENDO and SURFACE Structures (ΔG_S-E) and ENDO and Transition State Structures (ΔG_TS), in kcal/mol, for ⁵Ti, ⁷Cr, ³Ni, and ¹Zn Doped (ZnS)₁ Nanoclusters^a.

	5Ti		7Cr		3Ni		1Zn
	ΔES-E	ΔETS	ΔES-E	ΔETS	ΔES-E	ΔETS	ΔES-E	ΔETS
MP2	5.58	5.38	19.80	16.57	8.74	–2.10	27.14	37.18
B3LYPa	–18.08	3.93	–2.89	11.73	–15.38	–0.89	–1.66	27.48
CAM-B3LYP	–16.60	5.00	–2.95	11.56	–13.00	–0.80	–0.51	31.33
M06-2X	8.20	5.72	12.72	11.85	5.62	5.21	8.20	35.41
M06	6.53	2.64	31.24	16.56	17.94	1.44	19.73	33.87
wB97XD	–6.87	–5.19	8.18	14.80	–0.46	1.55	10.80	35.74
PBE-D3BJ	5.78	4.13	22.80	16.66	9.65	–1.84	19.69	32.07
B2PLYP	–7.86	4.17	5.74	12.94	0.56	–1.92	8.63	31.20
B2PLYPD	–1.77	6.31	16.80	20.03	9.08	2.34	20.57	37.53
B2PLYPD3	3.15	6.12	18.02	17.84	11.32	2.18	19.31	35.38
wPW2PLYP	–8.64	4.53	5.05	13.29	–1.13	–1.20	7.69	31.72
wPW2PLYPD	–4.21	6.08	13.09	18.45	5.07	1.87	16.37	36.32
DSDPBEP86	6.82	4.95	21.30	17.53	18.52	0.71	22.65	36.56
PBE0DH	2.32	5.45	15.97	16.78	3.05	0.09	14.23	35.30
PBEQIDH	5.09	5.39	18.22	16.96	12.06	–0.47	18.75	36.71

^aData taken from ref (29).