Calculating bond dissociation energies of X-H (X=C, N, O, S) bonds of aromatic systems via density functional theory: a detailed comparison of methods.

Trung, Nguyen Quang; Mechler, Adam; Hoa, Nguyen Thi; Vo, Quan V

Trung, Nguyen Quang; Mechler, Adam; Hoa, Nguyen Thi; Vo, Quan V.

Afiliação

Trung NQ; Department of Chemistry, The University of Danang - University of Science and Education, Da Nang 550000, Vietnam.
Mechler A; Quality Assurance and Testing Center 2, Danang 550000, Vietnam.
Hoa NT; Department of Chemistry and Physics, La Trobe University, Victoria 3086, Australia.
Vo QV; Academic Affairs, The University of Danang - University of Technology and Education, Danang 550000, Vietnam.

R Soc Open Sci ; 9(6): 220177, 2022 Jun.

Article em En | MEDLINE | ID: mdl-35706655

Palavras-chave

DFT; M06-2X; M08-HX; aromatic compounds; bond dissociation energy; functional

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: R Soc Open Sci Ano de publicação: 2022 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: R Soc Open Sci Ano de publicação: 2022 Tipo de documento: Article