Heat of formation carbocations

The MMP2 carbocation heats of formation are listed and compared with experimental data in Table 1. 

Experimental carbocation heats of formation are reproduced excellently by MMP2. A maximum deviation of 3.5 kcal mol" has been found for the classical ethyl cation. 

While some relative PA values have been measured experimentally from variable temperature equilibrium experiments, most experimental data have been measured at a single temperature. In this article, all experimental GB data have been adjusted to be consistent with the most recent GB and PA scales, and the entropies used to calculate PAs have been derived from scaled ab initio frequencies when experimental values are not available, Several compilations serve as a source for heats of formation of hydrocarbons and carbocations. Revised, heats of formation are available from the NIST web site and a detailed review of vinyl cations and many other carbocation heats of formation is found in Ref. 14. 

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See also in sourсe #XX -- [ ]

See also in sourсe #XX -- [ ]

See also in sourсe #XX -- [ ]

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