{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T12:13:49Z","timestamp":1788351229012,"version":"build-2803163510"},"reference-count":75,"publisher":"Wiley","issue":"8","license":[{"start":{"date-parts":[[2013,6,10]],"date-time":"2013-06-10T00:00:00Z","timestamp":1370822400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Magnetic Reson in Chemistry"],"published-print":{"date-parts":[[2013,8]]},"abstract":"<jats:p>A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH<jats:sub>2<\/jats:sub>O, H<jats:sub>2<\/jats:sub>O, HF, F<jats:sub>2<\/jats:sub>, HCN, SiH<jats:sub>4<\/jats:sub> and H<jats:sub>2<\/jats:sub>S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T)), with affordable pcS\u20102 basis set and corresponding complete basis set results, estimated from calculations with the family of polarization\u2010consistent pcS\u2010<jats:italic>n<\/jats:italic> basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and shieldings obtained with the significantly smaller basis sets pcS\u20102 and aug\u2010cc\u2010pVTZ\u2010J for the selected set of 37 calculation methods. It was possible to formulate a practical approach of estimating the values of isotropic nuclear magnetic shielding constants at the CCSD(T)\/CBS and MP2\/CBS levels from affordable CCSD(T)\/pcS\u20102, MP2\/pcS\u20102 and DFT\/CBS calculations with pcS\u2010n basis sets. The proposed method leads to a fairly accurate estimation of nuclear magnetic shieldings and considerable saving of computational efforts. 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