The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

Tretiak, Sergei

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

Posted on 2020-04-23 - 16:02

Five million density function theory calculations for small organic molecules containing H, C, N, and O. Also includes a subset of 500k computed with accurate coupled cluster methods. The data set includes potential energies, forces, charge, dipoles, atomic multipoles, and atomic volumes.

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Smith, Justin S; Zubatyuk, Roman; Nebgen, Benjamin; Lubbers, Nicholas; Barros, Kipton; Roitberg, Adrian; et al. (2020). The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules. figshare. Collection. https://doi.org/10.6084/m9.figshare.c.4712477.v1

https://doi.org/10.6084/m9.figshare.c.4712477.v1

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