Population analysis and the effects of Gaussian basis set quality and quantum mechanical approach: main group through heavy element species.

North, Sasha C; Jorgensen, Kameron R; Pricetolstoy, Jason; Wilson, Angela K

North, Sasha C; Jorgensen, Kameron R; Pricetolstoy, Jason; Wilson, Angela K.

Afiliación

North SC; Department of Chemistry, Michigan State University, East Lansing, MI, United States.
Jorgensen KR; Department of Biology and Chemistry, Texas A&M International University, Laredo, TX, United States.
Pricetolstoy J; Department of Chemistry, Michigan State University, East Lansing, MI, United States.
Wilson AK; Department of Chemistry, Michigan State University, East Lansing, MI, United States.

Front Chem ; 11: 1152500, 2023.

Article en En | MEDLINE | ID: mdl-37153525

Palabras clave

atomic charge; electrostatic potential (ESP) derived charges; orbital-based methods; population analysis; volume-based methods

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Front Chem Año: 2023 Tipo del documento: Article País de afiliación: Estados Unidos

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