期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 7, 期 12, 页码 2197-2203出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.6b00780
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资金
- Donors of the American Chemical Society Petroleum Research Fund
- NSF CAREER Award [CHE-1351978]
- Intramural Grants Program at Auburn University
- United States National Science Foundation [CHE-1300497]
- NSF CRIF award [CHE-0946869]
- Georgia Institute of Technology
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1351978] Funding Source: National Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1300497] Funding Source: National Science Foundation
Since the original fitting of Grimme's DFT-D3 damping parameters, the number and quality of benchmark interaction energies has increased significantly. Here, conventional benchmark sets, which focus on minimum-orientation radial curves at the expense of angular diversity, are augmented by new databases such as side chain-side chain interactions (SSI), which are composed of interactions gleaned from crystal data and contain no such minima-focused bias. Moreover, some existing databases such as S22X5 are extended to shorter intermolecular separations. This improved DFT-D3 training set provides a balanced description of distances, covers the entire range of interaction types, and at 1526 data points is far larger than the original training set of 130. The results are validated against a new collection of 6773 data points and demonstrate that the effect of refitting the damping parameters ranges from no change in accuracy (LC-omega PBE-D3) to an almost 2-fold decrease in average error (PBE-D3).
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