General organic reaction databases

Model predictions can also be inaccurate due to the incompleteness of the chemical model, e.g. if some reactions or species were incorrectly omitted from the mechanism. If the missing species or reactions are completely missing from the database used by the model-construction software, there is no easy way to detect them (though perhaps a human expert might notice the omission in the tree databases described in Section II). There is certainly chemistry which is not well understood, even in the well-studied thermal gas-phase chemistry of small organic molecules for example some of the important reactions of peroxyl radicals are still unclear (Taatjes, 2006), the true reaction path for CH + N2 was only recently identified (Moskaleva and Lin, 2000), and recently some reactions that occur over ridges rather than saddle points have been identified (Townsend et al., 2004). It will be some time before there is a community consensus on how to correctly generalize from some of these observations. 

The first place that one should generally look for thermochemical data is in the NIST Chemistry Web Book [24], available at http // webbook.nist.gov. This database contains thermochemical properties for more than 7000 small organic and inorganic compounds, and includes the entire contents of several other databases. Table 5 shows the enthalpies of formation and standard entropies of the species from the reaction mechanism in Table 4 that are available in the NIST WebBook. These properties were available for 10 of the 15 species. The source cited in the NIST WebBook for all these species was the NIST-JANAF Themochemical Tables [25], which have long been the first choice for finding thermochemical data for inorganic and very small organic... 

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