Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Showcase Databases
Creators
- 1. Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA
- 2. Laboratory of Computational Science and Modeling, IMX, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland
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Description
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.
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References
Journal reference (Paper in which this data is discussed; this was published on Sci. Data) Y. Yang, K. U. Lao, D. M. Wilkins, A. Grisafi, M. Ceriotti, and R. A. DiStasio Jr., "Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Showcase Databases", Sci. Data 6, 152 (2019)., doi: 10.1038/s41597-019-0157-8
Journal reference (Paper in which this data is discussed; this was published on Proc. Natl. Acad. Sci. U. S. A.) D. M. Wilkins, A. Grisafi, Y. Yang, K. U. Lao, R. A. DiStasio Jr., and M. Ceriotti, "Accurate Molecular Polarizabilities with Coupled Cluster Theory and Machine Learning", Proc. Natl. Acad. Sci. USA 116, 3401 (2019)., doi: 10.1073/pnas.1816132116
Journal reference (Paper in which this data is discussed; this was published on Proc. Natl. Acad. Sci. U. S. A.) D. M. Wilkins, A. Grisafi, Y. Yang, K. U. Lao, R. A. DiStasio Jr., and M. Ceriotti, "Accurate Molecular Polarizabilities with Coupled Cluster Theory and Machine Learning", Proc. Natl. Acad. Sci. USA 116, 3401 (2019).