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
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| Title: | 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 |
| Author: | Cabaleiro Lago, Enrique Manuel Rodríguez Otero, Jesús Gil-Mestres, Adrià |
| Affiliation: | Universidade de Santiago de Compostela. Departamento de Química Física |
| Subject: | Carbonaceous molecular bearing | Soporte molecular carbonoso | |
| Date of Issue: | 2016-02-05 |
| Publisher: | Royal Society of Chemistry |
| Citation: | CABALEIRO-LAGO, ENRIQUE M., RODRÍGUEZ-OTERO, JESÚS and GIL, ADRIÀ, 2016, 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. Chem. Sci.. 2016. Vol. 7, no. 4, p. 2924-2928. DOI 10.1039/c5sc04676a. Royal Society of Chemistry (RSC) |
| Abstract: | 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 |
| Publisher version: | https://doi.org/10.1039/C5SC04676A |
| URI: | http://hdl.handle.net/10347/15885 |
| DOI: | 10.1039/c5sc04676a |
| E-ISSN: | 2041-6539 |
| Rights: | This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material |
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