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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| Main Authors: | , |
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| Format: | Digital revista |
| Language: | English |
| Published: |
Sociedad Química de México A.C.
2009
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| Online Access: | http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2009000300004 |
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| Summary: | 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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