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. 1997 Jun 24;94(13):6591–6595. doi: 10.1073/pnas.94.13.6591

Table 1.

Calculated relative energies (kcal/mol) using the basis set 6-31+G(d)

Reaction ΔH1
ΔH
ΔH2
ΔHR
HF MP2/HF MP4/HF HF MP2/HF MP4/HF HF MP2/HF MP4/HF HF MP2/HF MP4/HF
1 −11.5 −11.5 11.8 15.5 −25.3 −14.5 −25.0 −10.6
2 −12.1 −13.0 14.1 19.7 −28.0 −17.9 −25.9 −11.2
3 −19.5 −20.8 19.7 23.2 −27.9 −14.6 −27.7 −12.1
4 −15.3 −14.2 −14.5 2.8 4.6 3.0 −56.6 −38.8 −37.0 −69.1 −48.4 −48.5
5 −17.1 −16.8 −17.2 4.7 8.4 6.1 −57.9 −40.6 −38.2 −70.3 −49.0 −49.2
6 −26.9 −26.7 −27.1 9.7 12.3 9.8 −56.3 −36.4 −33.8 −73.5 −50.8 −51.0

The energy designations are given in Fig. 3