Atom equivalents for relating ab initio energies to enthalpies of formation
Identifieur interne : 001009 ( Istex/Corpus ); précédent : 001008; suivant : 001010Atom equivalents for relating ab initio energies to enthalpies of formation
Auteurs : Mustafa R. Ibrahim ; Paul Von Ragué SchleyerSource :
- 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
Links to Exploration step
ISTEX:A570207CFEF40F761B44FECEDB449714742DF4CDLe document en format XML
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Ibrahim</name><affiliation><mods:affiliation>Faculty of Science, Department of Chemistry, Yarmouk University, Irbid, Jordan</mods:affiliation></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><mods:affiliation>Institut für Organische Chemie der Friedrich‐Alexander‐Universität Erlangen‐Nürnberg, Henkestrasse 42, D‐8520 Erlangen, Federal Republic of Germany</mods:affiliation></affiliation><affiliation><mods:affiliation>Correspondence address: Faculty of Science, Department of Chemistry, Yarmouk University, Irbid, Jordan</mods:affiliation></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). 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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). 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Comput. Chem.</title></titleGroup></publicationMeta><publicationMeta level="part" position="30"><doi origin="wiley" registered="yes">10.1002/jcc.v6:3</doi><numberingGroup><numbering type="journalVolume" number="6">6</numbering><numbering type="journalIssue">3</numbering></numberingGroup><coverDate startDate="1985-06">June 1985</coverDate></publicationMeta><publicationMeta level="unit" type="article" position="2" status="forIssue"><doi origin="wiley" registered="yes">10.1002/jcc.540060302</doi><idGroup><id type="unit" value="JCC540060302"></id></idGroup><countGroup><count type="pageTotal" number="11"></count></countGroup><titleGroup><title type="articleCategory">Article</title><title type="tocHeading1">Articles</title></titleGroup><copyright ownership="publisher">Copyright © 1984 John Wiley & Sons, Inc.</copyright><eventGroup><event type="manuscriptReceived" date="1984-09-06"></event><event type="manuscriptAccepted" date="1984-11-13"></event><event type="firstOnline" date="2004-09-07"></event><event type="publishedOnlineFinalForm" date="2004-09-07"></event><event type="xmlConverted" agent="Converter:JWSART34_TO_WML3G version:2.3.2 mode:FullText source:HeaderRef result:HeaderRef mathml2tex" date="2010-03-15"></event><event type="xmlConverted" agent="Converter:WILEY_ML3G_TO_WILEY_ML3GV2 version:3.8.8" date="2014-01-29"></event><event type="xmlConverted" agent="Converter:WML3G_To_WML3G version:4.1.7 mode:FullText,remove_FC" date="2014-10-30"></event></eventGroup><numberingGroup><numbering type="pageFirst">157</numbering><numbering type="pageLast">167</numbering></numberingGroup><correspondenceTo>Faculty of Science, Department of Chemistry, Yarmouk University, Irbid, Jordan</correspondenceTo><linkGroup><link type="toTypesetVersion" href="file:JCC.JCC540060302.pdf"></link></linkGroup></publicationMeta><contentMeta><countGroup><count type="figureTotal" number="2"></count><count type="tableTotal" number="11"></count><count type="referenceTotal" number="14"></count></countGroup><titleGroup><title type="main" xml:lang="en">Atom equivalents for relating <i>ab initio</i> energies to enthalpies of formation</title><title type="short" xml:lang="en">Relating <fi>Ab Initio</fi> Energies to Enthalpies of Formation</title></titleGroup><creators><creator xml:id="au1" creatorRole="author" affiliationRef="#af1"><personName><givenNames>Mustafa R.</givenNames><familyName>Ibrahim</familyName></personName></creator><creator xml:id="au2" creatorRole="author" affiliationRef="#af2" corresponding="yes"><personName><givenNames>Paul</givenNames><familyName>Von Ragué Schleyer</familyName></personName></creator></creators><affiliationGroup><affiliation xml:id="af1" countryCode="JO" type="organization"><unparsedAffiliation>Faculty of Science, Department of Chemistry, Yarmouk University, Irbid, Jordan</unparsedAffiliation></affiliation><affiliation xml:id="af2" countryCode="DE" type="organization"><unparsedAffiliation>Institut für Organische Chemie der Friedrich‐Alexander‐Universität Erlangen‐Nürnberg, Henkestrasse 42, D‐8520 Erlangen, Federal Republic of Germany</unparsedAffiliation></affiliation></affiliationGroup><abstractGroup><abstract type="main" xml:lang="en"><title type="main">Abstract</title><p>Sets of atom equivalents have been developed which permit the estimation of heats of formation, ΔH°<math altimg="urn:x-wiley:01928651:media:JCC540060302:tex2gif-stack-1" wiley:location="equation/tex2gif-stack-1.gif"><msubsup><mtext> </mtext><mrow><mtext fontstyle="italic">f</mtext></mrow><mrow><mtext>298</mtext></mrow></msubsup></math>(<i>g</i>), from <i>ab initio</i> 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.</p></abstract></abstractGroup></contentMeta></header></component></istex:document></istex:metadataXml><mods version="3.6"><titleInfo lang="en"><title>Atom equivalents for relating ab initio energies to enthalpies of formation</title></titleInfo><titleInfo type="abbreviated" lang="en"><title>Relating Ab Initio Energies to Enthalpies of Formation</title></titleInfo><titleInfo type="alternative" contentType="CDATA" lang="en"><title>Atom equivalents for relating ab initio energies to enthalpies of formation</title></titleInfo><name type="personal"><namePart type="given">Mustafa R.</namePart><namePart type="family">Ibrahim</namePart><affiliation>Faculty of Science, Department of Chemistry, Yarmouk University, Irbid, Jordan</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Paul</namePart><namePart type="family">Von Ragué Schleyer</namePart><affiliation>Institut für Organische Chemie der Friedrich‐Alexander‐Universität Erlangen‐Nürnberg, Henkestrasse 42, D‐8520 Erlangen, Federal Republic of Germany</affiliation><affiliation>Correspondence address: Faculty of Science, Department of Chemistry, Yarmouk University, Irbid, Jordan</affiliation><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre type="article" displayLabel="article" authority="ISTEX" authorityURI="https://content-type.data.istex.fr" valueURI="https://content-type.data.istex.fr/ark:/67375/XTP-6N5SZHKN-D">article</genre><originInfo><publisher>John Wiley & Sons, Inc.</publisher><place><placeTerm type="text">New York</placeTerm></place><dateIssued encoding="w3cdtf">1985-06</dateIssued><dateCaptured encoding="w3cdtf">1984-09-06</dateCaptured><dateValid encoding="w3cdtf">1984-11-13</dateValid><copyrightDate encoding="w3cdtf">1985</copyrightDate></originInfo><language><languageTerm type="code" authority="rfc3066">en</languageTerm><languageTerm type="code" authority="iso639-2b">eng</languageTerm></language><physicalDescription><extent unit="figures">2</extent><extent unit="tables">11</extent><extent unit="references">14</extent></physicalDescription><abstract 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.</abstract><relatedItem type="host"><titleInfo><title>Journal of Computational Chemistry</title></titleInfo><titleInfo type="abbreviated"><title>J. Comput. Chem.</title></titleInfo><genre type="journal" authority="ISTEX" authorityURI="https://publication-type.data.istex.fr" valueURI="https://publication-type.data.istex.fr/ark:/67375/JMC-0GLKJH51-B">journal</genre><subject><genre>article-category</genre><topic>Article</topic><topic>Articles</topic></subject><identifier type="ISSN">0192-8651</identifier><identifier type="eISSN">1096-987X</identifier><identifier type="DOI">10.1002/(ISSN)1096-987X</identifier><identifier type="PublisherID">JCC</identifier><part><date>1985</date><detail type="volume"><caption>vol.</caption><number>6</number></detail><detail type="issue"><caption>no.</caption><number>3</number></detail><extent unit="pages"><start>157</start><end>167</end><total>11</total></extent></part></relatedItem><relatedItem type="references" displayLabel="cit1"><titleInfo><title>R. A. Whiteside,M. J. Frisch, andJ. A. Pople, Eds.,The Carnegie‐Mellon Quantum Chemistry Archive,3rd ed.(Carnegie‐Mellon University,Pittsburgh,1983). Also see</title></titleInfo><note type="citation/reference">R. A. Whiteside, M. J. Frisch, and J. A. Pople, Eds., The Carnegie‐Mellon Quantum Chemistry Archive, 3rd ed. (Carnegie‐Mellon University, Pittsburgh, 1983). Also see</note><name type="personal"><namePart type="given">R. A.</namePart><namePart type="family">Whiteside</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">M. J.</namePart><namePart type="family">Frisch</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">J. A.</namePart><namePart type="family">Pople</namePart><role><roleTerm type="text">editor</roleTerm></role></name><genre>book</genre><originInfo><publisher>Carnegie‐Mellon University</publisher><place><placeTerm type="text">Pittsburgh</placeTerm></place></originInfo><part><date>1983</date></part><titleInfo><title>J. Mol. Struct.</title></titleInfo><genre>journal-article</genre><note type="citation/reference">K. Ohno and M. Morokuma, J. Mol. Struct. 119, 1 (1984),</note><name type="personal"><namePart type="given">K.</namePart><namePart type="family">Ohno</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">M.</namePart><namePart type="family">Morokuma</namePart><role><roleTerm type="text">author</roleTerm></role></name><part><date>1984</date><detail type="volume"><caption>vol.</caption><number>119</number></detail><extent unit="pages"><start>1</start></extent></part><titleInfo><title>J. Mol. Struct.</title></titleInfo><genre>journal-article</genre><note type="citation/reference">J. Mol. Struct. 106, 1 (1983) and</note><part><date>1983</date><detail type="volume"><caption>vol.</caption><number>106</number></detail><extent unit="pages"><start>1</start></extent></part><titleInfo><title>J. Mol. Struct.</title></titleInfo><genre>journal-article</genre><note type="citation/reference">J. Mol. Struct. 91, 1 (1982); and earlier reviews cited for references to the results of other investigations.</note><part><date>1982</date><detail type="volume"><caption>vol.</caption><number>91</number></detail><extent unit="pages"><start>1</start></extent></part></relatedItem><relatedItem type="references" displayLabel="cit5"><titleInfo><title>W. J. Hehre,L. Radom,P. v. R. Schleyer, andJ. A. Pople,Ab Initio Molecular Orbital Theory(Wiley,New York,in press).</title></titleInfo><note type="citation/reference">W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York, in press).</note><name type="personal"><namePart type="given">W. J.</namePart><namePart type="family">Hehre</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">L.</namePart><namePart type="family">Radom</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">P. v. R.</namePart><namePart type="family">Schleyer</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">J. A.</namePart><namePart type="family">Pople</namePart><role><roleTerm type="text">author</roleTerm></role></name><genre>book</genre><originInfo><publisher>Wiley</publisher><place><placeTerm type="text">New York</placeTerm></place></originInfo></relatedItem><relatedItem type="references" displayLabel="cit6"><titleInfo><title>J. Am. Chem. Soc.</title></titleInfo><genre>journal-article</genre><note type="citation/reference">E.g., (a) 3‐21G basis set: J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc. 102, 939 (1980);</note><name type="personal"><namePart type="given">J. S.</namePart><namePart type="family">Binkley</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">J. A.</namePart><namePart type="family">Pople</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">W. J.</namePart><namePart type="family">Hehre</namePart><role><roleTerm type="text">author</roleTerm></role></name><part><date>1980</date><detail type="volume"><caption>vol.</caption><number>102</number></detail><extent unit="pages"><start>939</start></extent></part><titleInfo><title>Theor. Chim. Acta</title></titleInfo><genre>journal-article</genre><note type="citation/reference">(b) 6‐31G* basis set: P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213; (1973);</note><name type="personal"><namePart type="given">P. C.</namePart><namePart type="family">Hariharan</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">J. A.</namePart><namePart type="family">Pople</namePart><role><roleTerm type="text">author</roleTerm></role></name><part><date>1973</date><detail type="volume"><caption>vol.</caption><number>28</number></detail><extent unit="pages"><start>213</start></extent></part><titleInfo><title>Chem. Phys. Lett.</title></titleInfo><genre>journal-article</genre><note type="citation/reference">Chem. Phys. Lett. 16, 217 (1972);</note><part><date>1972</date><detail type="volume"><caption>vol.</caption><number>16</number></detail><extent unit="pages"><start>217</start></extent></part><titleInfo><title>Int. J. Quantum Chem.</title></titleInfo><genre>journal-article</genre><note type="citation/reference">(c) MP2: J. S. Binkley and J. A. Pople, Int. J. Quantum Chem. 9, 229 (1975). Also see Ref. 2.</note><name type="personal"><namePart type="given">J. S.</namePart><namePart type="family">Binkley</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">J. A.</namePart><namePart type="family">Pople</namePart><role><roleTerm type="text">author</roleTerm></role></name><part><date>1975</date><detail type="volume"><caption>vol.</caption><number>9</number></detail><extent unit="pages"><start>229</start></extent></part></relatedItem><relatedItem type="references" displayLabel="cit10"><titleInfo><title>J. Am. Chem. Soc.</title></titleInfo><genre>journal-article</genre><note type="citation/reference">W. J. Hehre, R. Ditchfield, L. Radom, and J. A. Pople, J. Am. Chem. Soc. 92, 4796 (1970) and subsequent papers.</note><name type="personal"><namePart type="given">W. J.</namePart><namePart type="family">Hehre</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">R.</namePart><namePart type="family">Ditchfield</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">L.</namePart><namePart type="family">Radom</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">J. A.</namePart><namePart type="family">Pople</namePart><role><roleTerm type="text">author</roleTerm></role></name><part><date>1970</date><detail type="volume"><caption>vol.</caption><number>92</number></detail><extent unit="pages"><start>4796</start></extent></part></relatedItem><relatedItem type="references" displayLabel="cit11"><titleInfo><title>J. Chem. Soc.</title></titleInfo><genre>journal-article</genre><note type="citation/reference">P. George, M. Trachtman, A. M. Brett, and G. W. Bock, J. Chem. Soc., Perkin II 1036 (1977) and references cited.</note><name type="personal"><namePart type="given">P.</namePart><namePart type="family">George</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">M.</namePart><namePart type="family">Trachtman</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">A. M.</namePart><namePart type="family">Brett</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">G. W.</namePart><namePart type="family">Bock</namePart><role><roleTerm type="text">author</roleTerm></role></name><part><date>1977</date><detail type="volume"><caption>vol.</caption><number>II</number></detail><extent unit="pages"><start>1036</start></extent></part></relatedItem><relatedItem type="references" displayLabel="cit12"><titleInfo><title>J. Comput. Chem.</title></titleInfo><genre>journal-article</genre><note type="citation/reference">K. B. Wiberg, J. Comput. Chem. 5, 197 (1984) and references cited.</note><name type="personal"><namePart type="given">K. B.</namePart><namePart type="family">Wiberg</namePart><role><roleTerm type="text">author</roleTerm></role></name><part><date>1984</date><detail type="volume"><caption>vol.</caption><number>5</number></detail><extent unit="pages"><start>197</start></extent></part></relatedItem><relatedItem type="references" displayLabel="cit13"><titleInfo><title>M. J. S. Dewar andD. M. Storch(private communication).</title></titleInfo><genre>other</genre></relatedItem><relatedItem type="references" displayLabel="cit14"><titleInfo><title>S. W. Benson,Thermochemical Kinetics,2nd ed.(John Wiley & Sons,New York,1976).</title></titleInfo><note type="citation/reference">S. W. Benson, Thermochemical Kinetics, 2nd ed. (John Wiley & Sons, New York, 1976).</note><name type="personal"><namePart type="given">S. W.</namePart><namePart type="family">Benson</namePart><role><roleTerm type="text">author</roleTerm></role></name><genre>book</genre><originInfo><publisher>John Wiley & Sons</publisher><place><placeTerm type="text">New York</placeTerm></place></originInfo><part><date>1976</date></part></relatedItem><relatedItem type="references" displayLabel="cit15"><titleInfo><title>J. D. Cox andG. Pilcher,Thermochemistry of Organic and Organometallic Compounds(Academic Press,London and New York,1970).</title></titleInfo><note type="citation/reference">J. D. Cox and G. Pilcher, Thermochemistry of Organic and Organometallic Compounds (Academic Press, London and New York, 1970).</note><name type="personal"><namePart type="given">J. D.</namePart><namePart type="family">Cox</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">G.</namePart><namePart type="family">Pilcher</namePart><role><roleTerm type="text">author</roleTerm></role></name><genre>book</genre><originInfo><publisher>Academic Press</publisher><place><placeTerm type="text">London and New York</placeTerm></place></originInfo><part><date>1970</date></part></relatedItem><relatedItem type="references" displayLabel="cit16"><titleInfo><title>J. B. Pedley andJ. Rylance,Sussex‐N.P.L. Computer Analysed Thermochemical Data: Organic and Organometallic Compounds(University of Sussex,1977).</title></titleInfo><note type="citation/reference">J. B. Pedley and J. Rylance, Sussex‐N.P.L. Computer Analysed Thermochemical Data: Organic and Organometallic Compounds (University of Sussex, 1977).</note><name type="personal"><namePart type="given">J. B.</namePart><namePart type="family">Pedley</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">J.</namePart><namePart type="family">Rylance</namePart><role><roleTerm type="text">author</roleTerm></role></name><genre>book</genre><originInfo><publisher>University of Sussex</publisher></originInfo><part><date>1977</date></part></relatedItem><relatedItem type="references" displayLabel="cit17"><titleInfo><title>J. Phys. Chem.</title></titleInfo><genre>journal-article</genre><note type="citation/reference">H. M. Rosenstock, K. Draxl, B. W. Steiner, and J. T. Herron, J. Phys. Chem. Ref. Data, Vol. 6, Suppl. 1 (1977).</note><name type="personal"><namePart type="given">H. M.</namePart><namePart type="family">Rosenstock</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">K.</namePart><namePart type="family">Draxl</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">B. W.</namePart><namePart type="family">Steiner</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">J. T.</namePart><namePart type="family">Herron</namePart><role><roleTerm type="text">author</roleTerm></role></name><part><date>1977</date><detail type="volume"><caption>vol.</caption><number>6</number></detail><detail type="issue"><caption>no.</caption><number>1</number></detail></part></relatedItem><relatedItem type="references" displayLabel="cit18"><titleInfo><title>Ann. Rev. Phys. Chem.</title></titleInfo><genre>journal-article</genre><note type="citation/reference">D. F. McMillen and D. M. Golden, Ann. Rev. Phys. Chem. 33, 493 (1982).</note><name type="personal"><namePart type="given">D. F.</namePart><namePart type="family">McMillen</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">D. M.</namePart><namePart type="family">Golden</namePart><role><roleTerm type="text">author</roleTerm></role></name><part><date>1982</date><detail type="volume"><caption>vol.</caption><number>33</number></detail><extent unit="pages"><start>493</start></extent></part></relatedItem><relatedItem type="references" displayLabel="cit19"><titleInfo><title>J. Amer. Chem. Soc.</title></titleInfo><genre>journal-article</genre><note type="citation/reference">P. v. R. Schleyer, J. E. Williams, and K. R. Blanchard, J. Amer. Chem. Soc. 92, 2377 (1970).</note><name type="personal"><namePart type="given">P. v. R.</namePart><namePart type="family">Schleyer</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">J. E.</namePart><namePart type="family">Williams</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">K. R.</namePart><namePart type="family">Blanchard</namePart><role><roleTerm type="text">author</roleTerm></role></name><part><date>1970</date><detail type="volume"><caption>vol.</caption><number>92</number></detail><extent unit="pages"><start>2377</start></extent></part></relatedItem><relatedItem type="references" displayLabel="cit20"><titleInfo><title>J. Am. Chem. Soc.</title></titleInfo><name type="personal"><namePart type="given">R. C.</namePart><namePart type="family">Haddon</namePart><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">K.</namePart><namePart type="family">Raghavachari</namePart><role><roleTerm type="text">author</roleTerm></role></name><genre>other</genre></relatedItem><identifier type="istex">A570207CFEF40F761B44FECEDB449714742DF4CD</identifier><identifier type="ark">ark:/67375/WNG-00QP5QZ6-4</identifier><identifier type="DOI">10.1002/jcc.540060302</identifier><identifier type="ArticleID">JCC540060302</identifier><accessCondition type="use and reproduction" contentType="copyright">Copyright © 1984 John Wiley & Sons, Inc.</accessCondition><recordInfo><recordContentSource authority="ISTEX" authorityURI="https://loaded-corpus.data.istex.fr" valueURI="https://loaded-corpus.data.istex.fr/ark:/67375/XBH-L0C46X92-X">wiley</recordContentSource><recordOrigin>Converted from (version ) to MODS version 3.6.</recordOrigin><recordCreationDate encoding="w3cdtf">2019-11-15</recordCreationDate></recordInfo></mods><json:item><extension>json</extension><original>false</original><mimetype>application/json</mimetype><uri>https://api.istex.fr/ark:/67375/WNG-00QP5QZ6-4/record.json</uri></json:item></metadata><serie></serie></istex></record>Pour manipuler ce document sous Unix (Dilib)
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