Atom equivalents for relating ab initio energies to enthalpies of formation
Identifieur interne : 002471 ( Main/Exploration ); précédent : 002470; suivant : 002472Atom equivalents for relating ab initio energies to enthalpies of formation
Auteurs : Mustafa R. Ibrahim [Jordanie] ; Paul Von Ragué Schleyer [Allemagne, Jordanie]Source :
- Journal of Computational Chemistry [ 0192-8651 ] ; 1985-06.
English descriptors
- Teeft :
- Academic press, Atom equivalent, Atom equivalent analysis, Atom equivalents, Average error, Average errors, Basis sets, Calc, Carbocations, Carbon atom, Carbon atoms, Carboxylic acids, Chem, Classical molecules, Correlation line, Cyclopropenyl cation, Dewar, Different classes, Different environments, Different kinds, Electron bonds, Enthalpy, Experimental enthalpies, Experimental values, Fluorine atom, Formation figure, Formation table, Free radicals, Good agreement, Group equivalents, Hydrocarbon, Initio, Initio data, Initio energies, John wiley sons, Methyl, Molecule, Nitrogen atoms, Nitrogen equivalent, Nitrogen equivalents, Organic compounds, Organic molecules, Organometallic compounds, Phys, Pople, Protonated species, Reactive intermediates, Same value, Schleyer, Schleyer table, Separate equivalents, Single compound, Various environments, Wiberg, Znitio energies.
Abstract
Sets of atom equivalents have been developed which permit the estimation of heats of formation, ΔH° f298(g), from ab initio total energies (3‐21G and 6‐31G* basis sets). This extends the isodesmic reaction scheme of Pople and the group equivalents of Wiberg. A variety of small inorganic and organic molecules, including fluorocarbons, free radicals, carbocations, and protonated species give excellent agreement with experiment; average errors are less than 1 kcal/mol with unstrained hydrocarbons (both basis sets), and are on the order of 2 kcal/mol for all molecules considered (6‐31G*; the 3‐21G basis errors, as expected, usually are somewhat higher). The results substantiate Pople's early conclusions that Hartree‐Fock theory provides a generally satisfactory description of classical molecules.
Url:
DOI: 10.1002/jcc.540060302
Affiliations:
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Ibrahim</name><affiliation wicri:level="1"><country xml:lang="fr">Jordanie</country><wicri:regionArea>Faculty of Science, Department of Chemistry, Yarmouk University, Irbid</wicri:regionArea><wicri:noRegion>Irbid</wicri:noRegion></affiliation></author><author><name sortKey="Von Rague Schleyer, Paul" sort="Von Rague Schleyer, Paul" uniqKey="Von Rague Schleyer P" first="Paul" last="Von Ragué Schleyer">Paul Von Ragué Schleyer</name><affiliation wicri:level="1"><country xml:lang="fr">Allemagne</country><wicri:regionArea>Institut für Organische Chemie der Friedrich‐Alexander‐Universität Erlangen‐Nürnberg, Henkestrasse 42, D‐8520 Erlangen</wicri:regionArea><wicri:noRegion>D‐8520 Erlangen</wicri:noRegion><wicri:noRegion>D‐8520 Erlangen</wicri:noRegion></affiliation><affiliation wicri:level="1"><country xml:lang="fr">Jordanie</country><wicri:regionArea>Correspondence address: Faculty of Science, Department of Chemistry, Yarmouk University, Irbid</wicri:regionArea><wicri:noRegion>Irbid</wicri:noRegion></affiliation></author></analytic><monogr></monogr><series><title level="j" type="main">Journal of Computational Chemistry</title><title level="j" type="alt">JOURNAL OF COMPUTATIONAL CHEMISTRY</title><idno type="ISSN">0192-8651</idno><idno type="eISSN">1096-987X</idno><imprint><biblScope unit="vol">6</biblScope><biblScope unit="issue">3</biblScope><biblScope unit="page" from="157">157</biblScope><biblScope unit="page" to="167">167</biblScope><biblScope unit="page-count">11</biblScope><publisher>John Wiley & Sons, Inc.</publisher><pubPlace>New York</pubPlace><date type="published" when="1985-06">1985-06</date></imprint><idno type="ISSN">0192-8651</idno></series></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0192-8651</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="Teeft" xml:lang="en"><term>Academic press</term><term>Atom equivalent</term><term>Atom equivalent analysis</term><term>Atom equivalents</term><term>Average error</term><term>Average errors</term><term>Basis sets</term><term>Calc</term><term>Carbocations</term><term>Carbon atom</term><term>Carbon atoms</term><term>Carboxylic acids</term><term>Chem</term><term>Classical molecules</term><term>Correlation line</term><term>Cyclopropenyl cation</term><term>Dewar</term><term>Different classes</term><term>Different environments</term><term>Different kinds</term><term>Electron bonds</term><term>Enthalpy</term><term>Experimental enthalpies</term><term>Experimental values</term><term>Fluorine atom</term><term>Formation figure</term><term>Formation table</term><term>Free radicals</term><term>Good agreement</term><term>Group equivalents</term><term>Hydrocarbon</term><term>Initio</term><term>Initio data</term><term>Initio energies</term><term>John wiley sons</term><term>Methyl</term><term>Molecule</term><term>Nitrogen atoms</term><term>Nitrogen equivalent</term><term>Nitrogen equivalents</term><term>Organic compounds</term><term>Organic molecules</term><term>Organometallic compounds</term><term>Phys</term><term>Pople</term><term>Protonated species</term><term>Reactive intermediates</term><term>Same value</term><term>Schleyer</term><term>Schleyer table</term><term>Separate equivalents</term><term>Single compound</term><term>Various environments</term><term>Wiberg</term><term>Znitio energies</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Sets of atom equivalents have been developed which permit the estimation of heats of formation, ΔH° f298(g), from ab initio total energies (3‐21G and 6‐31G* basis sets). This extends the isodesmic reaction scheme of Pople and the group equivalents of Wiberg. A variety of small inorganic and organic molecules, including fluorocarbons, free radicals, carbocations, and protonated species give excellent agreement with experiment; average errors are less than 1 kcal/mol with unstrained hydrocarbons (both basis sets), and are on the order of 2 kcal/mol for all molecules considered (6‐31G*; the 3‐21G basis errors, as expected, usually are somewhat higher). The results substantiate Pople's early conclusions that Hartree‐Fock theory provides a generally satisfactory description of classical molecules.</div></front></TEI><affiliations><list><country><li>Allemagne</li><li>Jordanie</li></country></list><tree><country name="Jordanie"><noRegion><name sortKey="Ibrahim, Mustafa R" sort="Ibrahim, Mustafa R" uniqKey="Ibrahim M" first="Mustafa R." last="Ibrahim">Mustafa R. Ibrahim</name></noRegion><name sortKey="Von Rague Schleyer, Paul" sort="Von Rague Schleyer, Paul" uniqKey="Von Rague Schleyer P" first="Paul" last="Von Ragué Schleyer">Paul Von Ragué Schleyer</name></country><country name="Allemagne"><noRegion><name sortKey="Von Rague Schleyer, Paul" sort="Von Rague Schleyer, Paul" uniqKey="Von Rague Schleyer P" first="Paul" last="Von Ragué Schleyer">Paul Von Ragué Schleyer</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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