{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,24]],"date-time":"2026-03-24T15:53:43Z","timestamp":1774367623180,"version":"3.50.1"},"reference-count":63,"publisher":"Wiley","issue":"3","license":[{"start":{"date-parts":[[2010,1,27]],"date-time":"2010-01-27T00:00:00Z","timestamp":1264550400000},"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":[[2010,3]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The accuracy of <jats:sup>13<\/jats:sup>C chemical shift prediction by both DFT GIAO quantum\u2010mechanical (QM) and empirical methods was compared using 205 structures for which experimental and QM\u2010calculated chemical shifts were published in the literature. For these structures, <jats:sup>13<\/jats:sup>C chemical shifts were calculated using HOSE code and neural network (NN) algorithms developed within our laboratory. In total, 2531 chemical shifts were analyzed and statistically processed. It has been shown that, in general, QM methods are capable of providing similar but inferior accuracy to the empirical approaches, but quite frequently they give larger mean average error values. For the structural set examined in this work, the following mean absolute errors (MAEs) were found: MAE(HOSE) = 1.58 ppm, MAE(NN) = 1.91 ppm and MAE(QM) = 3.29 ppm. A strategy of combined application of both the empirical and DFT GIAO approaches is suggested. The strategy could provide a synergistic effect if the advantages intrinsic to each method are exploited. Copyright \u00a9 2010 John Wiley &amp; Sons, Ltd.<\/jats:p>","DOI":"10.1002\/mrc.2571","type":"journal-article","created":{"date-parts":[[2010,1,27]],"date-time":"2010-01-27T09:58:05Z","timestamp":1264586285000},"page":"219-229","source":"Crossref","is-referenced-by-count":37,"title":["Empirical and DFT GIAO quantum\u2010mechanical methods of <sup>13<\/sup>C chemical shifts prediction: competitors or collaborators?"],"prefix":"10.1002","volume":"48","author":[{"given":"Mikhail","family":"Elyashberg","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kirill","family":"Blinov","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yegor","family":"Smurnyy","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Tatiana","family":"Churanova","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Antony","family":"Williams","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2010,1,27]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0003-2670(00)84995-8"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0003-2670(00)85105-3"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci00008a005"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci950141y"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci00046a010"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1002\/nadc.19980460141"},{"key":"e_1_2_1_8_2","unstructured":"Modgraph http:\/\/www.Modgraph.Co.Uk\/product_nmr.Htm."},{"key":"e_1_2_1_9_2","unstructured":"Upstream Solutions GMBH http:\/\/www.upstream.ch\/products\/nmr.html."},{"key":"e_1_2_1_10_2","unstructured":"Advanced Chemistry Development. ACD\/NMR Predictors. Pre\u2010 diction suite includes 1H 13H 15N 19F 31P NMR prediction."},{"key":"e_1_2_1_11_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0003-2670(01)83100-7"},{"key":"e_1_2_1_12_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci000021c"},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1006\/jmre.2002.2599"},{"key":"e_1_2_1_14_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.pnmrs.2007.04.003"},{"key":"e_1_2_1_15_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci980083r"},{"key":"e_1_2_1_16_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci0341060"},{"key":"e_1_2_1_17_2","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-1-3"},{"key":"e_1_2_1_18_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci700256n"},{"key":"e_1_2_1_19_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci700363r"},{"key":"e_1_2_1_20_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemolab.2009.01.010"},{"key":"e_1_2_1_21_2","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.1410"},{"key":"e_1_2_1_22_2","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.1612"},{"key":"e_1_2_1_23_2","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-004-0223-8"},{"key":"e_1_2_1_24_2","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.1894"},{"key":"e_1_2_1_25_2","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.1366"},{"key":"e_1_2_1_26_2","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.2045"},{"key":"e_1_2_1_27_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2008.07.008"},{"key":"e_1_2_1_28_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2008.05.014"},{"key":"e_1_2_1_29_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2008.08.007"},{"key":"e_1_2_1_30_2","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3765(20020715)8:14<3233::AID-CHEM3233>3.0.CO;2-0"},{"key":"e_1_2_1_31_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200501583"},{"key":"e_1_2_1_32_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2006.01.008"},{"key":"e_1_2_1_33_2","doi-asserted-by":"publisher","DOI":"10.1007\/s11172-006-0580-9"},{"key":"e_1_2_1_34_2","doi-asserted-by":"publisher","DOI":"10.1021\/np0300277"},{"key":"e_1_2_1_35_2","doi-asserted-by":"publisher","DOI":"10.1021\/jo800960w"},{"key":"e_1_2_1_36_2","doi-asserted-by":"publisher","DOI":"10.1021\/jo801096m"},{"key":"e_1_2_1_37_2","doi-asserted-by":"publisher","DOI":"10.1021\/ol070803s"},{"key":"e_1_2_1_38_2","doi-asserted-by":"publisher","DOI":"10.1021\/np8003547"},{"key":"e_1_2_1_39_2","doi-asserted-by":"publisher","DOI":"10.1021\/ol0611346"},{"key":"e_1_2_1_40_2","doi-asserted-by":"publisher","DOI":"10.1021\/jo901234h"},{"key":"e_1_2_1_41_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.theochem.2008.01.007"},{"key":"e_1_2_1_42_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.theochem.2006.12.056"},{"key":"e_1_2_1_43_2","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.2397"},{"key":"e_1_2_1_44_2","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.2396"},{"key":"e_1_2_1_45_2","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.2452"},{"key":"e_1_2_1_46_2","volume-title":"History of Twentieth Century Physics: Proceedings of the International School of Physics \u201cEnrico Fermi\u201d. Course LVII","author":"Dirac P. A. M.","year":"1977"},{"key":"e_1_2_1_47_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2003.08.104"},{"key":"e_1_2_1_48_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.theochem.2008.09.021"},{"key":"e_1_2_1_49_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2007.07.012"},{"key":"e_1_2_1_50_2","unstructured":"C. J.Pouchert J.Behnke Aldrich library of 13C and 1H FT\u2010NMR spectra.1993."},{"key":"e_1_2_1_51_2","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.2350"},{"key":"e_1_2_1_52_2","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.2204"},{"key":"e_1_2_1_53_2","doi-asserted-by":"publisher","DOI":"10.1021\/ol049756j"},{"key":"e_1_2_1_54_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci049956"},{"key":"e_1_2_1_55_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci600528g"},{"key":"e_1_2_1_56_2","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.1187"},{"key":"e_1_2_1_57_2","doi-asserted-by":"publisher","DOI":"10.1021\/ol049660p"},{"key":"e_1_2_1_58_2","unstructured":"http:\/\/www.babylon.com\/definition\/Multiple_regression_correlation_coefficient_(R2)\/English."},{"key":"e_1_2_1_59_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2007.11.007"},{"key":"e_1_2_1_60_2","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.2226"},{"key":"e_1_2_1_61_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci050469j"},{"key":"e_1_2_1_62_2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200804023"},{"key":"e_1_2_1_63_2","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.1992"},{"key":"e_1_2_1_64_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.tet.2005.08.022"}],"container-title":["Magnetic Resonance in Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fmrc.2571","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fmrc.2571","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/analyticalsciencejournals.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/mrc.2571","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,20]],"date-time":"2025-10-20T13:14:38Z","timestamp":1760966078000},"score":1,"resource":{"primary":{"URL":"https:\/\/analyticalsciencejournals.onlinelibrary.wiley.com\/doi\/10.1002\/mrc.2571"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2010,1,27]]},"references-count":63,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2010,3]]}},"alternative-id":["10.1002\/mrc.2571"],"URL":"https:\/\/doi.org\/10.1002\/mrc.2571","archive":["Portico"],"relation":{},"ISSN":["0749-1581","1097-458X"],"issn-type":[{"value":"0749-1581","type":"print"},{"value":"1097-458X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2010,1,27]]}}}