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Effects of Intramolecular Basis Set Superpositon Error on Conformational Energy Difference of 1,2-Difluoroethane and 1.2-Dimethoxyethane
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  • Effects of Intramolecular Basis Set Superpositon Error on Conformational Energy Difference of 1,2-Difluoroethane and 1.2-Dimethoxyethane
  • Effects of Intramolecular Basis Set Superpositon Error on Conformational Energy Difference of 1,2-Difluoroethane and 1.2-Dimethoxyethane
저자명
Han. Young-Kyu,Kim. Kyoung-Hoon,Son. Sang-Kil,Lee. Yoon-Sup
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2002년|23권 9호|pp.1267-1271 (5 pages)
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대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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 Moller-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.