Please use this identifier to cite or link to this item: https://doi.org/10.1021/ci0300285
Title: Ab initio vs molecular mechanics thermochemistry: Homocubanes
Authors: Novak, I. 
Issue Date: May-2004
Source: Novak, I. (2004-05). Ab initio vs molecular mechanics thermochemistry: Homocubanes. Journal of Chemical Information and Computer Sciences 44 (3) : 903-906. ScholarBank@NUS Repository. https://doi.org/10.1021/ci0300285
Abstract: The standard enthalpies of formation and strain energies for a series of homocubanes have been investigated by high-level ab initio G3(MP2)/B3LYP method. The relative stabilities of isomers are discussed. The comparison is made between the results of ab initio and molecular mechanics methods with the aim of assessing their performances. The usefulness of high-level calculations for generating thermochemical databases of relatively large molecules (e.g. C 11H14) was also demonstrated.
Source Title: Journal of Chemical Information and Computer Sciences
URI: http://scholarbank.nus.edu.sg/handle/10635/93040
ISSN: 00952338
DOI: 10.1021/ci0300285
Appears in Collections:Staff Publications

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