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Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels
Abstract
An extensive study of error distributions for calculating hydrogen and carbon NMR chemical shifts at Hartree-Fock (HF), density functional theory (DFT), and Møller-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 HF, 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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Cites
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438955 · Cited by 17,772
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Cited by
Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding
Jensen, F. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/ct5009526 · Cited by 355
Metadata
- Authors
- Flaig, D., Maurer, M., Hanni, M., Braunger, K., Kick, L., Thubauville, M., & Ochsenfeld, C.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-01-23
- Volume
- 10
- Issue
- 2
- Pages
- 572-578
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2315991577
- Cited by
- 179
- References
- 2
- FWCI
- 7.82
- Type
- journal article
- Language
- en
- Open access
- closed
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- Flaig, D., Maurer, M., Hanni, M., Braunger, K., Kick, L., Thubauville, M., & Ochsenfeld, C. (2014). Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct400780f
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