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QM/MM Calculations for the Cl- + CH3Cl SN2 Reaction in Water Using CM5 Charges and Density Functional Theory.

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Title: QM/MM Calculations for the Cl- + CH3Cl SN2 Reaction in Water Using CM5 Charges and Density Functional Theory.
Authors: Tirado-Rives J; Department of Chemistry , Yale University , New Haven , Connecticut 06520-8107 , United States., Jorgensen WL; Department of Chemistry , Yale University , New Haven , Connecticut 06520-8107 , United States.
Source: The journal of physical chemistry. A [J Phys Chem A] 2019 Jul 11; Vol. 123 (27), pp. 5713-5717. Date of Electronic Publication: 2019 Jun 27.
Publication Type: Journal Article
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: PubMed not MEDLINE
Database: MEDLINE Ultimate
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  Data: QM/MM Calculations for the Cl<superscript>-</superscript> + CH<subscript>3</subscript>Cl S<subscript>N</subscript>2 Reaction in Water Using CM5 Charges and Density Functional Theory.
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  Data: <searchLink fieldCode="AU" term="%22Tirado-Rives+J%22">Tirado-Rives J</searchLink>; Department of Chemistry , Yale University , New Haven , Connecticut 06520-8107 , United States.<br /><searchLink fieldCode="AU" term="%22Jorgensen+WL%22">Jorgensen WL</searchLink>; Department of Chemistry , Yale University , New Haven , Connecticut 06520-8107 , United States.
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  Data: <searchLink fieldCode="JN" term="%229890903%22">The journal of physical chemistry. A</searchLink> [J Phys Chem A] 2019 Jul 11; Vol. 123 (27), pp. 5713-5717. <i>Date of Electronic Publication: </i>2019 Jun 27.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>9890903 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1520-5215 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2210895639%22">10895639 </searchLink><i>NLM ISO Abbreviation: </i>J Phys Chem A <i>Subsets: </i>PubMed not MEDLINE
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        Value: 10.1021/acs.jpca.9b04121
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        Text: English
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        StartPage: 5713
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      – TitleFull: QM/MM Calculations for the Cl- + CH3Cl SN2 Reaction in Water Using CM5 Charges and Density Functional Theory.
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            NameFull: Tirado-Rives J
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              Text: 2019 Jul 11
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              Y: 2019
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