期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 110, 期 1, 页码 8-12出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp0563181
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资金
- Engineering and Physical Sciences Research Council [GR/S24114/01] Funding Source: researchfish
We have performed a variety of high-level electronic structure calculations on two moderately sized organic molecules and found considerable sensitivity of the intramolecular potential energy surface to the method employed. The gas-phase structure of tyrosine-glycine varies qualitatively between B3LYP and MP2 optimizations, producing different close contacts between the tyrosine ring and the glycine moiety. The relative energies of the 2-(acetylamino)benzamide conformations found in its two polymorphs can vary by over 20 kJ mol(-1) between MP2 and B3LYP calculations, using the same basis set. It is shown by a novel analysis that the intramolecular equivalent of basis set superposition error competes with the errors in the intramolecular dispersion in causing this sensitivity.
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