Coupled-Cluster Polarizabilities in the QM7b and a Showcase Database

JSON Export

{
  "revision": 2, 
  "id": "83", 
  "created": "2020-05-12T13:52:27.177600+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:2019.0002/v1", 
    "status": "published", 
    "title": "Coupled-Cluster Polarizabilities in the QM7b and a Showcase Database", 
    "mcid": "2019.0002/v1", 
    "license_addendum": "", 
    "_files": [
      {
        "description": "Extended XYZ file containing the coordinates of the 7211 molecules of the QM7b database, dressed by their dipole polarizabilities with CCSD, B3LYP-DFT and SCAN0-DFT (all computed using a d-aug-cc-pVDZ basis set).", 
        "key": "qm7b_coords.xyz", 
        "size": 7844460, 
        "checksum": "md5:3399181b203c2892d4eedb7817771370"
      }, 
      {
        "description": "Extended XYZ file containing the coordinates of 52 showcase molecules, dressed by their dipole polarizabilities with CCSD, B3LYP-DFT and SCAN0-DFT (all computed using a d-aug-cc-pVDZ basis set).", 
        "key": "showcase_1_coords.xyz", 
        "size": 76244, 
        "checksum": "md5:91baf424ff558d27754b8e7707f053f5"
      }, 
      {
        "description": "Extended XYZ file containing the coordinates of 12 showcase molecules, dressed by their dipole polarizabilities with CCSD and B3LYP-DFT (all computed using a d-aug-cc-pVDZ basis set).", 
        "key": "showcase_2_coords.xyz", 
        "size": 19473, 
        "checksum": "md5:3efab946d8a7882e41fc603684044ed9"
      }, 
      {
        "description": "README file for this data.", 
        "key": "README.txt", 
        "size": 1681, 
        "checksum": "md5:38a3026c16045555e1c5ca497a99bc15"
      }
    ], 
    "owner": 59, 
    "_oai": {
      "id": "oai:materialscloud.org:83"
    }, 
    "keywords": [
      "dipole polarizability", 
      "linear response coupled cluster", 
      "density functional theory"
    ], 
    "conceptrecid": "82", 
    "is_last": false, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "", 
        "url": "", 
        "comment": "Paper in which this data is discussed; this is currently in the proofs stage, and when a DOI is available this will be included.", 
        "citation": "D. M. Wilkins, A. Grisafi, Y. Yang, K.-U. Lao, R. A. DiStasio Jr., M. Ceriotti, accepted by Proc. Natl. Acad. Sci. (2018)"
      }
    ], 
    "publication_date": "Jan 19, 2019, 00:00:00", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "83", 
    "description": "Dipole polarizabilities, computed using linear response coupled cluster theory and density functional theory (using d-aug-cc-pVDZ basis set), for 7211 molecules from the QM7b dataset of small molecules and for 52 molecules from a showcase dataset.", 
    "version": 1, 
    "contributors": [
      {
        "email": "yy692@cornell.edu", 
        "affiliations": [
          "Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA"
        ], 
        "familyname": "Yang", 
        "givennames": "Yang"
      }, 
      {
        "affiliations": [
          "Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA"
        ], 
        "familyname": "Lao", 
        "givennames": "Ka Un"
      }, 
      {
        "email": "david.wilkins@epfl.ch", 
        "affiliations": [
          "Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Wilkins", 
        "givennames": "David M."
      }, 
      {
        "affiliations": [
          "Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Grisafi", 
        "givennames": "Andrea"
      }, 
      {
        "affiliations": [
          "Laboratory of Computational Science and Modeling, IMX, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Ceriotti", 
        "givennames": "Michele"
      }, 
      {
        "affiliations": [
          "Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA"
        ], 
        "familyname": "DiStasio Jr.", 
        "givennames": "Robert A."
      }
    ], 
    "edited_by": 98
  }, 
  "updated": "2019-01-19T00:00:00+00:00"
}