Use of Semiempirical Methods for Detecting Anomalies in Reported Enthalpies of Formation of Organic Compounds

Using semiempirical methods, a survey of the enthalpies of formation of ∼1300 compounds in the NIST Chemistry WebBook database was performed and compared to the reported values. Five sets of compounds were identified: a large set in which theory and experiment agreed, a set in which they disagreed strongly due to transcription errors, a set in which they disagreed strongly due to experimental errors, a set that disagreed strongly due to errors in the method, and a set in which the difference between calculation and experiment was not obvious.