Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Showcase Databases

DOI

Dipole polarizabilities (and other molecular properties) computed using linear response coupled cluster theory (LR-CCSD/d-aug-cc-pVDZ) and hybrid density functional theory (B3LYP/d-aug-cc-pVDZ, SCAN0/d-aug-cc-pVDZ, and B3LYP/d-aug-cc-pVTZ) for the 7,211 molecules in the QM7b database and the 52 molecules in the AlphaML showcase database.

Identifier
DOI https://doi.org/10.24435/materialscloud:2019.0002/v3
Related Identifier https://doi.org/10.1038/s41597-019-0157-8
Related Identifier https://doi.org/10.1073/pnas.1816132116
Related Identifier https://www.pnas.org/content/116/9/3401
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:3z-49
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:85
Provenance
Creator Yang, Yang; Lao, Ka Un; Wilkins, David M.; Grisafi, Andrea; Ceriotti, Michele; DiStasio Jr., Robert A.
Publisher Materials Cloud
Contributor Yang, Yang; Wilkins, David M.
Publication Year 2019
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format chemical/x-xyz; text/plain; application/gzip; text/markdown
Discipline Materials Science and Engineering