Quantum chemical benchmark databases of gold-standard dimer interaction energies

Advances in computational chemistry create an ongoing need for larger and higher-quality datasets that characterize noncovalent molecular interactions. We present three benchmark collections of quantum mechanical data, covering approximately 3,700 distinct types of interacting molecule pairs. The fi...

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Publicado en:Sci Data
Autores principales: Donchev, Alexander G., Taube, Andrew G., Decolvenaere, Elizabeth, Hargus, Cory, McGibbon, Robert T., Law, Ka-Hei, Gregersen, Brent A., Li, Je-Luen, Palmo, Kim, Siva, Karthik, Bergdorf, Michael, Klepeis, John L., Shaw, David E.
Formato: Artigo
Lenguaje:Inglês
Publicado: Nature Publishing Group UK 2021
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC7876112/
https://ncbi.nlm.nih.gov/pubmed/33568655
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41597-021-00833-x
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