Thermochemical analysis of core correlation and scalar relativistic effects on molecular atomization energies

Jan M.L. Martin, Andreas Sundermann, Patton L. Fast, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

42 Scopus citations

Abstract

A new, and more accurate set of parameters for estimating the core correlation binding energy for molecules containing H, Li, Be, B, C, N, O, F, Al, Si, P, S, and Cl are introduced. It is demonstrated that the mean unsigned error in the estimate of the sum of these contributions is a factor of 6-12 smaller than the values being fit. As a result, it is possible to estimate most of the error caused by these effects in thermochemical calculations at negligible cost.

Original languageEnglish (US)
Pages (from-to)1348-1358
Number of pages11
JournalJournal of Chemical Physics
Volume113
Issue number4
DOIs
StatePublished - Jul 1 2000

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