TABLE 3.

Relative energies of the ψ-torsional potentials for axial and equatorial 2-Eth-THP

	Axial ψ-torsional profile					Equatorial ψ-torsional profile
Level of theory	75°	120°	180°	240°	270°	105°	135°	180°	240°	270°
HF/cc-pVDZ//HF/cc-pVDZ	1.64	1.34	0.00	2.33	1.75	1.09	1.20	0.00	1.56	1.54
HF/cc-pVTZ//HF/cc-pVTZ	1.74	1.52	0.00	2.37	2.00	1.50	1.43	0.00	1.77	1.68
HF/cc-pVTZ//HF/cc-pVTZ (ΔG)	2.43	1.95	0.00	2.94	2.01	1.10	2.01	0.00	2.29	1.51
HF/cc-pVQZ//HF/cc-pVQZ	1.76	1.56	0.00	2.38	2.07	1.60	1.50	0.00	1.80	1.69
MP2/cc-pVDZ//MP2/cc-pVTZ	1.11	1.38	0.00	1.92	1.10	0.44	1.05	0.00	1.49	0.96
MP2/cc-pVTZ//MP2/cc-pVTZ	1.13	1.60	0.00	1.87	1.40	0.83	1.24	0.01	1.69	1.16
CCSD(T)/cc-pVDZ//MP2/cc-pVTZ	1.06	1.29	0.00	1.79	1.01	0.43	1.04	0.02	1.42	0.91
LCM(2,3)	1.08	1.51	0.00	1.74	1.31	0.82	1.23	0.03	1.62	1.11
LCM(3,4)	1.10	1.55	0.00	1.74	1.39	0.92	1.31	0.04	1.66	1.12
B3LYP/6-311+G(d,p)//B3LYP/6-311+G(d,p)	1.28	1.48	0.00	1.96	1.59	1.31	1.38	0.00	1.71	1.40
B3LYP/6-311+G(d,p)//B3LYP/6-311+G(d,p) (ΔG)	1.16	2.27	0.00	2.87	1.86	1.22	2.20	0.00	2.44	1.34
MP2/6-31G(d)//MP2/6-31G(d)	1.16	1.39	0.00	1.92	1.32	0.54	1.14	0.05	1.55	1.13
MP2/cc-pVTZ/IEFPCM//MP2/cc-pVTZ	1.04	1.51	0.02	1.77	1.29	1.27	1.46	0.08	1.60	0.70

All values in kcal/mol. Entries with nonzero values at ψ = 120° or 180° have energy minima slightly shifted from these values.