Journal
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA
Volume 33, Issue 3, Pages 713-724Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1643403
Keywords
enthalpies of formation; errors; semiempirical methods; thermochemistry
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Using semiempirical methods, a survey of the enthalpies of formation of similar to1300 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. (C) 2004 American Institute of Physics.
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