{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,16]],"date-time":"2026-04-16T07:46:44Z","timestamp":1776325604381,"version":"3.50.1"},"reference-count":93,"publisher":"MDPI AG","issue":"23","license":[{"start":{"date-parts":[[2022,11,25]],"date-time":"2022-11-25T00:00:00Z","timestamp":1669334400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Czech Ministry of Education, Youth and Sports","award":["LTAUSA18085"],"award-info":[{"award-number":["LTAUSA18085"]}]},{"name":"Czech Ministry of Education, Youth and Sports","award":["22-17586S"],"award-info":[{"award-number":["22-17586S"]}]},{"name":"Czech Ministry of Education, Youth and Sports","award":["e-INFRA CZ LM2018140"],"award-info":[{"award-number":["e-INFRA CZ LM2018140"]}]},{"name":"Czech Science Foundation","award":["LTAUSA18085"],"award-info":[{"award-number":["LTAUSA18085"]}]},{"name":"Czech Science Foundation","award":["22-17586S"],"award-info":[{"award-number":["22-17586S"]}]},{"name":"Czech Science Foundation","award":["e-INFRA CZ LM2018140"],"award-info":[{"award-number":["e-INFRA CZ LM2018140"]}]},{"name":"Faculty of Chemistry, University of Opole","award":["LTAUSA18085"],"award-info":[{"award-number":["LTAUSA18085"]}]},{"name":"Faculty of Chemistry, University of Opole","award":["22-17586S"],"award-info":[{"award-number":["22-17586S"]}]},{"name":"Faculty of Chemistry, University of Opole","award":["e-INFRA CZ LM2018140"],"award-info":[{"award-number":["e-INFRA CZ LM2018140"]}]},{"name":"project \u201ce-Infrastruktura CZ\u201d","award":["LTAUSA18085"],"award-info":[{"award-number":["LTAUSA18085"]}]},{"name":"project \u201ce-Infrastruktura CZ\u201d","award":["22-17586S"],"award-info":[{"award-number":["22-17586S"]}]},{"name":"project \u201ce-Infrastruktura CZ\u201d","award":["e-INFRA CZ LM2018140"],"award-info":[{"award-number":["e-INFRA CZ LM2018140"]}]},{"name":"Ministry of Education, Youth and Sports of the Czech Republic","award":["LTAUSA18085"],"award-info":[{"award-number":["LTAUSA18085"]}]},{"name":"Ministry of Education, Youth and Sports of the Czech Republic","award":["22-17586S"],"award-info":[{"award-number":["22-17586S"]}]},{"name":"Ministry of Education, Youth and Sports of the Czech Republic","award":["e-INFRA CZ LM2018140"],"award-info":[{"award-number":["e-INFRA CZ LM2018140"]}]},{"name":"Wroclaw Centre for Networking and Supercomputing (WCSS)","award":["LTAUSA18085"],"award-info":[{"award-number":["LTAUSA18085"]}]},{"name":"Wroclaw Centre for Networking and Supercomputing (WCSS)","award":["22-17586S"],"award-info":[{"award-number":["22-17586S"]}]},{"name":"Wroclaw Centre for Networking and Supercomputing (WCSS)","award":["e-INFRA CZ LM2018140"],"award-info":[{"award-number":["e-INFRA CZ LM2018140"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The quality of theoretical NMR shieldings calculated at the quantum-chemical level depends on various theoretical aspects, of which the basis set type and size are among the most important factors. Nevertheless, not much information is available on the basis set effect on theoretical shieldings of the NMR-active nuclei of the third row. Here, we report on the importance of proper basis set selection to obtain accurate and reliable NMR shielding parameters for nuclei from the third row of the periodic table. All calculations were performed on a set of eleven compounds containing the elements Na, Mg, Al, Si, P, S, or Cl. NMR shielding tensors were calculated using the SCF-HF, DFT-B3LYP, and CCSD(T) methods, combined with the Dunning valence aug-cc-pVXZ, core-valence aug-cc-pCVXZ, Jensen polarized-convergent aug-pcSseg-n and Karlsruhe x2c-Def2 basis set families. We also estimated the complete basis set limit (CBS) values of the NMR parameters. Widely scattered nuclear shieldings were observed for the Dunning polarized-valence basis set, which provides irregular convergence. We show that the use of Dunning core-valence or Jensen basis sets effectively reduces the scatter of theoretical NMR results and leads to their exponential-like convergence to CBS. We also assessed the effect of vibrational, temperature, and relativistic corrections on the predicted shieldings. For systems with single bonds, all corrections are relatively small, amounting to less than 4% of the CCSD(T)\/CBS value. Vibrational and temperature corrections were less reliable for H3PO and HSiCH due to the high anharmonicity of the molecules. An abnormally high relativistic correction was observed for phosphorus in PN, reaching ~20% of the CCSD(T)\/CBS value, while the correction was less than 7% for other tested molecules.<\/jats:p>","DOI":"10.3390\/molecules27238230","type":"journal-article","created":{"date-parts":[[2022,11,28]],"date-time":"2022-11-28T06:04:36Z","timestamp":1669615476000},"page":"8230","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":13,"title":["Electron Correlation or Basis Set Quality: How to Obtain Converged and Accurate NMR Shieldings for the Third-Row Elements?"],"prefix":"10.3390","volume":"27","author":[{"given":"Kacper","family":"Rzepiela","sequence":"first","affiliation":[{"name":"Faculty of Chemistry, University of Opole, 48 Oleska Street, 46-052 Opole, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6347-3022","authenticated-orcid":false,"given":"Jakub","family":"Kaminsk\u00fd","sequence":"additional","affiliation":[{"name":"Institute of Organic Chemistry and Biochemistry of the CAS, Flemingovo n\u00e1m. 2, 166 10 Prague, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Aneta","family":"Buczek","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry, University of Opole, 48 Oleska Street, 46-052 Opole, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4092-3593","authenticated-orcid":false,"given":"Ma\u0142gorzata A.","family":"Broda","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry, University of Opole, 48 Oleska Street, 46-052 Opole, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6252-3822","authenticated-orcid":false,"given":"Teobald","family":"Kupka","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry, University of Opole, 48 Oleska Street, 46-052 Opole, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,11,25]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"293","DOI":"10.1021\/cr960017t","article-title":"Ab Initio Methods for the Calculation of NMR shielding and Indirect Spin-Spin Coupling Constants","volume":"99","author":"Helgaker","year":"1999","journal-title":"Chem. 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