On the Heats of Formation of Alkanes
A broad diverse test set of alkanes and cycloalkanes previously studied with MM4 calculations has had the heats of formation calculated by several different quantum mechanical methods: Hartree-Fock, MP2, and MP4, and also by B3LYP and B3LYP + dispersion energy. Overall, three computational methods (MM4, MP4, and B3LYP + dispersion) yield results that are generally of experimental accuracy. These results are analyzed and compared in some detail.
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Sociedad Química de México A.C.
2009
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oai:scielo:S1870-249X20090003000042010-12-09On the Heats of Formation of AlkanesLii,Jenn-HueiAllinger,Norman L. MM4 MP4 B3LYP Dispersion Energy Heats of Formation A broad diverse test set of alkanes and cycloalkanes previously studied with MM4 calculations has had the heats of formation calculated by several different quantum mechanical methods: Hartree-Fock, MP2, and MP4, and also by B3LYP and B3LYP + dispersion energy. Overall, three computational methods (MM4, MP4, and B3LYP + dispersion) yield results that are generally of experimental accuracy. These results are analyzed and compared in some detail.info:eu-repo/semantics/openAccessSociedad Química de México A.C.Journal of the Mexican Chemical Society v.53 n.3 20092009-09-01info:eu-repo/semantics/articletext/htmlhttp://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2009000300004en |
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English |
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Digital |
| author |
Lii,Jenn-Huei Allinger,Norman L. |
| spellingShingle |
Lii,Jenn-Huei Allinger,Norman L. On the Heats of Formation of Alkanes |
| author_facet |
Lii,Jenn-Huei Allinger,Norman L. |
| author_sort |
Lii,Jenn-Huei |
| title |
On the Heats of Formation of Alkanes |
| title_short |
On the Heats of Formation of Alkanes |
| title_full |
On the Heats of Formation of Alkanes |
| title_fullStr |
On the Heats of Formation of Alkanes |
| title_full_unstemmed |
On the Heats of Formation of Alkanes |
| title_sort |
on the heats of formation of alkanes |
| description |
A broad diverse test set of alkanes and cycloalkanes previously studied with MM4 calculations has had the heats of formation calculated by several different quantum mechanical methods: Hartree-Fock, MP2, and MP4, and also by B3LYP and B3LYP + dispersion energy. Overall, three computational methods (MM4, MP4, and B3LYP + dispersion) yield results that are generally of experimental accuracy. These results are analyzed and compared in some detail. |
| publisher |
Sociedad Química de México A.C. |
| publishDate |
2009 |
| url |
http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2009000300004 |
| work_keys_str_mv |
AT liijennhuei ontheheatsofformationofalkanes AT allingernormanl ontheheatsofformationofalkanes |
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1756228465625923584 |