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Comment on "Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics" by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746.

ABSTRACT: The LC-BLYP functional accompanied with proper calculations leads to unreliable results for systems governed by ?···? interactions. It seems quite clear that a good representation of dispersion interactions is required, so DFT must be supplemented (through the DFT-D formalism or the many-body dispersion method) in order to afford good results.

SUBMITTER: Cabaleiro-Lago EM

PROVIDER: S-EPMC6054031 | biostudies-literature | 2016 Apr

REPOSITORIES: biostudies-literature

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Comment on "Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics" by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746.

Cabaleiro-Lago Enrique M EM Rodríguez-Otero Jesús J Gil Adrià A

Chemical science 20160209 4

The LC-BLYP functional accompanied with proper calculations leads to unreliable results for systems governed by π···π interactions. It seems quite clear that a good representation of dispersion interactions is required, so DFT must be supplemented (through the DFT-D formalism or the many-body dispersion method) in order to afford good results. ...[more]

PMID: 30090286

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