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Abstract of [Han02]

[Han02]
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Effects of intramolecular basis set superposition error on conformational energy difference of 1,2-difluoroethane and 1,2-dimethoxyethane

Young-Kyu Han, Kyoung Hoon Kim, Sang-Kil Son, and Yoon Sup Lee

Bull. Korean Chem. Soc. 23, 1267–1271 (2002)

[bib][BibTeX][pdf][pdf][link]doi:10.5012/bkcs.2002.23.9.1267

The conformation dependences of basis set superposition errors (BSSE) for 1,2-difluoroethane (DFE) and 1,2-dimethoxyethane (DME) molecules have been estimated using counterpoise method at the Møller-Plesset second order perturbation (MP2) level of theory with various basis sets, assuming that all BSSE dependences on conformations are due to the change in CC bond. The BSSE on the energy differences between eclipsed and gauche forms of DFE are in the range of 0.2–1.2 kcal/mol and those between local minima, gauche and anti forms, are less than 0.2 kcal/mol. For the larger DME molecule, the BSSE differences between local minima are still less than 0.4 kcal/mol, but may not be ignored compared to the energy differences of 0.2–3.0 kcal/mol between conformers.

Tags: BSSE, KAIST


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