| Regression formulae for ab initio and density functional calculated chemical shifts. | |
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MedLine Citation:
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PMID: 15789224 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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Linear regression formulae are given for converting 1H and 13C magnetic shielding constants calculated at common ab initio and density functional theory levels of calculation into chemical shifts relative to tetramethylsilane. Accuracies of roughly +/-2.2 ppm (13C) and +/-0.15 ppm (1H) or better are found for the training set for most levels. The highest level calculations do not always give better results than economical standard calculations. |
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Authors:
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N J R van Eikema Hommes; Timothy Clark |
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Publication Detail:
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Type: Journal Article Date: 2005-03-24 |
Journal Detail:
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Title: Journal of molecular modeling Volume: 11 ISSN: 0948-5023 ISO Abbreviation: J Mol Model Publication Date: 2005 Jun |
Date Detail:
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Created Date: 2005-06-28 Completed Date: 2006-06-12 Revised Date: 2013-03-15 |
Medline Journal Info:
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Nlm Unique ID: 9806569 Medline TA: J Mol Model Country: Germany |
Other Details:
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Languages: eng Pagination: 175-85 Citation Subset: IM |
Affiliation:
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Computer-Chemie-Centrum, Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052, Erlangen, Germany. |
Export Citation:
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APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
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Carbon Isotopes Linear Models Magnetic Resonance Spectroscopy / methods*, statistics & numerical data* Models, Molecular* Organic Chemicals / chemistry Protons |
| Chemical | |
Reg. No./Substance:
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0/Carbon Isotopes; 0/Organic Chemicals; 0/Protons |
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