Quantum chemical benchmark databases of gold-standard dimer interaction energies

Quantum chemical benchmark databases of gold-standard dimer interaction energies

Measurement(s) Molecular Interaction Process • interaction energy • energy Technology Type(s) ab initio quantum chemistry computational method Factor Type(s) molecular entity Machine-accessible metadata file describing the reported data: https://doi.org/10.6084/m9.figshare.13521638

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Detalles Bibliográficos
Autores principales: Alexander G. Donchev, Andrew G. Taube, Elizabeth Decolvenaere, Cory Hargus, Robert T. McGibbon, Ka-Hei Law, Brent A. Gregersen, Je-Luen Li, Kim Palmo, Karthik Siva, Michael Bergdorf, John L. Klepeis, David E. Shaw
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
Materias:
Science
Q
Acceso en línea:https://doaj.org/article/df499c8fd96d49e28bfb321073fd8e1f
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Sumario:Measurement(s) Molecular Interaction Process • interaction energy • energy Technology Type(s) ab initio quantum chemistry computational method Factor Type(s) molecular entity Machine-accessible metadata file describing the reported data: https://doi.org/10.6084/m9.figshare.13521638

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