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. 2012 Dec 14;19(4):1489–1505. doi: 10.1007/s00894-012-1709-4

Table 3.

Comparison of the experimental Inline graphic (exp.) and theoretical Inline graphic (calc.) values of the enthalpy of formation of the reactants CH3X and products CH2X, (X = F, Cl and Br) obtained at the G2 level

Molecular Inline graphic (calc.) Inline graphic (exp.) a)
system (kJ mol−1) (kJ mol−1)
CH3F −237.7 −238 ± 8
CH3Cl −81.4 −81.9 ± 0.6
CH3Br −32.0 −37.7 ± 1.5
CH2F −28.1 −32 ± 8
CH2Cl 120.4 117.3 ± 3.1
CH2Br 174.9 169 ± 4

a)from ref. 12