Table 2. Scalar-Relativistic and Nonrelativistic DFT Energetics (eV) for Different Substrates in CH₃CN.

		B3LYPscalara		B3LYPnrela		PBE0scalara		PBE0nrela		OPBE0scalara		PBE-D2ECPb
substrate	metal	ΔG	ΔG⧧	ΔG	ΔG⧧	ΔG	ΔG⧧	ΔG	ΔG⧧	ΔG	ΔG⧧	ΔG	ΔG⧧
propene	Tc	–0.38	0.83	–0.77	1.09	–0.91	1.13	–1.31	0.98	–0.71	1.46	–0.48	0.59
	Re	1.28	1.86	–0.81	1.10	0.33	1.69	–1.38	0.98	0.54	2.01	0.55	1.09
dimethylketene	Tc	–1.44	1.28	–1.83	1.17	–2.02	1.20	–2.42	1.10	–1.77	1.62	–1.47	0.50
	Re	–0.21	1.91	–1.74	1.05	–0.76	1.77	–2.41	0.92	–0.50	2.32	–0.41	0.93
2-butyne	Tc	–1.20	1.35	–1.62	1.26	–1.76	1.25	–2.18	1.14	–1.58	1.61	–1.35	0.70
	Re	–0.21	1.91	–1.50	1.25	–0.48	1.74	–2.10	1.09	–0.30	2.07	–0.21	1.11
norbornene	Tc	–0.73	1.10	–1.14	0.92	–1.25	0.98	–1.67	0.83	–1.00	1.35	–0.96	0.32
	Re	0.48	1.67	–1.20	0.80	–0.02	1.49	–1.77	0.66	0.24	1.87	0.07	0.73

^aObtained with ADF.

^bObtained with Gaussian.