Effect of Counterpoise Correction on Formation of Hydrogen-bonded Dimer of Formic Acid.

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概要

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• Effect of counterpoise corrections on calculation of geometric and energetic parameters by the MP2 and the B3LYP levels of theory for dimer formation of formic acid have been examined. The counterpoise corrections were effective on energy calculations using small basis sets such as the MP2/6-31 G (d, p) and the B3LYP/6-31G levels of theory. On the other hands, counterpoise corrections were not necessary on calculations at the MP2 and the B3LYP levels of theory using larger basis sets, including both polarization functions and diffuse functions, such as 6-31+G (d) to 6-31++G (d, p) basis sets, are improved by counterpoise corrections.

• 和歌山県立医科大学の論文

著者

• 福島 和明

  和歌山県立医科大学化学教室

関連論文

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• Effect of Counterpoise Correction on Formation of Hydrogen-bonded Dimer of Formic Acid.
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• Molecular Orbital Calculations on Ground State Nitrilium Betaines
• Density Functional Studies of 1,5-Cyclization of 3-Carbonyl Nitrile Ylide
• Ab Initio and Density Functional Studies of Nitrile Ylide and 3-Formyl Nitrile Ylide
• Nitrile Ylide Mechanism in Formal [3+2] Additions of Activated Oxazole

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