期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 13, 期 11, 页码 5798-5819出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b00772
关键词
-
资金
- Staff Scientist Internal Grant from the Weizmann Institute of Science
The various factors influencing the accuracy of C-13 NMR calculations using density functional theory (DFT), including the basis set, exchange-correlation (XC) functional, and isotropic shielding calculation method, are evaluated. A wide selection of XC functionals (over 70) were considered, and it was found that long-range corrected functionals offer a significant improvement over the other classes of functionals. Based on a thorough study, it is recommended that for calculating NMR chemical shifts (5) one should use the CSGT method, the COSMO solvation model, and the LC-TPSSTPSS exchange-correlation functional in conjunction with the cc-pVTZ basis set. A selection of problems in natural product identification are considered in light of the newly recommended level of theory.
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