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. Author manuscript; available in PMC: 2009 Jul 15.
Published in final edited form as: J Am Chem Soc. 2009 Feb 25;131(7):2547–2560. doi: 10.1021/ja805843n

Table 2.

Performance of commonly used theoretical methods for reaction energies of hypohomodesmotic prototypes.a

Hypohomodesmotic Equation HF/cc-pVTZ B3LYP/6-31G(d) M05-2X/6-31G(d) M06/6-31G(d) M06-2X/6-31G(d) MP2/cc-pVTZ CCSD(T)/cc-pVTZ
17 +0.37 −1.38 −0.56 −0.76 −0.42 −0.58 −0.18
18 +2.91 −4.15 −1.39 −2.71 −1.49 −1.94 −0.69
19 +0.79 −1.93 −0.76 −0.98 −0.73 −0.77 −0.40
20 −0.42 +0.55 +0.20 +0.22 +0.30 +0.20 +0.23
21 +2.13 −2.22 −0.63 −1.73 −0.76 −1.16 −0.29
22 +1.71 −1.67 −0.43 −1.51 −0.45 −0.97 −0.07
23 +2.31 −0.14 +1.45 +0.70 +1.39 −0.47 −0.23
Abs. Mean 1.52 1.72 0.77 1.23 0.79 0.87 0.30
a

Errors are given in kcal mol−1 relative to FPA benchmarks (EFPA, Table 1); B3LYP/6-31G(d) optimized geometries were employed throughout.