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Are dispersion corrections accurate outside equilibrium? A case study on benzene

Modern approaches to modelling dispersion forces are becoming increasingly accurate, and can predict accurate binding distances and energies. However, it is possible that these successes reflect a fortuitous cancellation of errors at equilibrium. Thus, in this work we investigate whether a selection...

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Detalles Bibliográficos
Autores principales: Gould, Tim, Johnson, Erin R, Tawfik, Sherif Abdulkader
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Beilstein-Institut 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6009208/
https://www.ncbi.nlm.nih.gov/pubmed/29977385
http://dx.doi.org/10.3762/bjoc.14.99

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