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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 1.

Energetic analysis (in kcal mol−1) of prototypical hypohomodesmotic reactions.a

Hypohomodesmotic Equation EFPA ΔZPVE Δcorr Δ(T) εbasis(HF) εbasis(MP2) εcorr Δcore
17 2.96 −0.33 0.55 0.43 −0.22 −0.35 −0.40 −0.01
18 −1.88 −1.19 3.61 1.16 −0.66 −0.65 −1.25 −0.02
19 −0.18 −0.38 1.19 0.50 −0.40 −0.58 −0.37 −0.03
20 3.14 −0.05 −0.64 −0.07 0.18 0.24 −0.03 0.02
21 1.10 −0.56 2.54 1.11 −0.02 −0.39 −0.25 −0.06
22 1.44 −0.77 1.77 0.59 −0.08 0.16 −0.90 0.03
23 −1.70 0.81 2.42 0.66 −0.26 −0.07 −0.87 0.01
Abs. Mean 1.77 0.58 1.82 0.64 0.26 0.35 0.58 0.02
a

EFPA is the high-level focal point reaction energy at 0 K. The other symbols are defined in the text. All energies are evaluated at B3LYP/6-31G(d) optimized geometries.