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Corrigendum to “Levels of theory modifications and their effects on 1JCH SSCCs calculations: A factorial design analysis” [Comput. Theor. Chem. 964 (2011) 116–120]

✍ Scribed by Wagner E. Richter; Thiago C. Rozada; Ernani A. Basso; Rodrigo M. Pontes; Gisele F. Gauze

Book ID: 116379955
Publisher: Elsevier
Year: 2011
Tongue: English
Weight: 121 KB
Volume: 974
Category: Article
ISSN: 2210-271X
DOI: 10.1016/j.comptc.2011.07.032

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Levels of theory modifications and their

Levels of theory modifications and their effects on 1JCH SSCCs calculations: A factorial design analysis

✍ Wagner E. Richter; Thiago C. Rozada; Ernani A. Basso; Rodrigo M. Pontes; Gisele 📂 Article 📅 2011 🏛 Elsevier 🌐 English ⚖ 509 KB

Two-level factorial design has been used to determine the effects of modifications of the level of theory on calculated 1 J CH SSCCs of norbonane derivatives. We analyzed the effect of four factors: the method used in geometry optimization, the functional, the basis set, and the solvent in constant