期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 10, 期 2, 页码 572-578出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct400780f
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资金
- Volkswagen Stiftung
- Dynamik und Intermediate molekularer Transformationen (DFG) [SFB 749]
- DFG cluster of excellence [EXC 114]
An extensive study of error distributions for calculating hydrogen and carbon NMR chemical shifts at Hartree-Fock (HF), density functional theory (DFT), and Moller-Plesset second-order perturbation theory (MP2) levels is presented. Our investigation employs accurate CCSD(T)/cc-pVQZ calculations for providing reference data for 48 hydrogen and 40 carbon nuclei within an extended set of chemical compounds covering a broad range of the NMR scale with high relevance to chemical applications, especially in organic chemistry. Besides the approximations of HP, a variety of DFT functionals, and conventional MP2, we also present results with respect to a spin component-scaled MP2 (GIAO-SCS-MP2) approach. For each method, the accuracy is analyzed in detail for various basis sets, allowing identification of efficient combinations of method and basis set approximations.
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