An Assessment of Alternative Low Level Calculation Methods for the Initial Selection of Conformers of Diastereomeric Esters

Table 4

The same as Table 3, but the high level reference method is replaced from B3LYP/6-311++G** (RefM2) to B97D/6-311++G** (RefM3).

Energy range from 0.00 to 𝑋  [kcal/mol]	RefM3	HF	UFF	Dreiding	AM1	PM3	PM6	MM3	MM+
COFC energy	15	36	39	84	73	112	84	44	55
2,50	61	52	42	68	76	110	27	39	76
2,00	47	43	32	47	49	93	26	29	61
1,50	38	43	13	21	39	59	13	26	37
1,00	11	33	10	6	22	23	9	11	16
0,75	9	8	7	3	13	17	9	4	13