Multi-coefficient Correlation Method: Comparison of Specific-Range Reaction Parameters to General Parameters for CnHxOy Compounds

Patton L. Fast, Nathan E. Schultz, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

We optimized the coefficients for 11 multi-coefficient correlation methods (MCCMs) against 54 atomization energies for molecules composed of C, H, and O atoms and containing 343 bonds. The methods included two scaling-all-correlation (SAC) methods, a multi-coefficients SAC (MCSAC) method, three Utah methods, two Colorado methods, MC-QCISD, MCG3, and G3S. The mean unsigned errors are (on average) 36% lower than for calculations with general parameters. The mean unsigned error per bond for the most highly recommended methods is only 0.1 -0.2 kcal/mol.

Original languageEnglish (US)
Pages (from-to)4143-4149
Number of pages7
JournalJournal of Physical Chemistry A
Volume105
Issue number16
DOIs
StatePublished - Apr 26 2001

Fingerprint Dive into the research topics of 'Multi-coefficient Correlation Method: Comparison of Specific-Range Reaction Parameters to General Parameters for C<sub>n</sub>H<sub>x</sub>O<sub>y</sub> Compounds'. Together they form a unique fingerprint.

Cite this