{
  "id": 96274,
  "title": "What are the dimensions in data?",
  "url": "/competitions/champs-scalar-coupling/discussion/96274",
  "author_name": "",
  "post_date": "2019-06-19T10:19:14.945847300Z",
  "votes": 2,
  "comment_count": 3,
  "views": 0,
  "content": "<p>Are the units of energy, coordinates, couplings, etc. explained in data? Are they atomic units? This is probably a stupid question, just curious..</p>",
  "messages": [
    {
      "id": "555723",
      "postDate": "06/19/2019 10:19:14",
      "content": "<p>Are the units of energy, coordinates, couplings, etc. explained in data? Are they atomic units? This is probably a stupid question, just curious..</p>",
      "rawMarkdown": "Are the units of energy, coordinates, couplings, etc. explained in data? Are they atomic units? This is probably a stupid question, just curious..",
      "votes": null
    },
    {
      "id": "556058",
      "postDate": "06/19/2019 19:31:17",
      "content": "<p>I looked at the explanation provided but they don't give the units. The scalar coupling is measured in Hz... which is related to energy by E = hv.\nI <em>think</em> the xyz coordinates are in angstroms.</p>",
      "rawMarkdown": "I looked at the explanation provided but they don't give the units. The scalar coupling is measured in Hz... which is related to energy by E = hv.\nI *think* the xyz coordinates are in angstroms.",
      "votes": null
    },
    {
      "id": "556239",
      "postDate": "06/20/2019 03:00:25",
      "content": "<p>Thank you for the helpful info!</p>",
      "rawMarkdown": "Thank you for the helpful info!",
      "votes": null
    },
    {
      "id": "561456",
      "postDate": "06/26/2019 13:12:49",
      "content": "<p>I'm away from the original data set, so apologies if there's any mistake in this. The units of the coordinates is in Ångstrom, dipole moment should be Debye, mulliken charges is in e (elementary charge units), energy is in Hartree, chemical shieldings are in ppm (parts per million) and scalar coupling constants in Hz.</p>",
      "rawMarkdown": "I'm away from the original data set, so apologies if there's any mistake in this. The units of the coordinates is in Ångstrom, dipole moment should be Debye, mulliken charges is in e (elementary charge units), energy is in Hartree, chemical shieldings are in ppm (parts per million) and scalar coupling constants in Hz.",
      "votes": null
    }
  ],
  "comments": [
    {
      "id": 556058,
      "author_name": "phucco",
      "author_url": "",
      "post_date": "06/19/2019 19:31:17",
      "content": "<p>I looked at the explanation provided but they don't give the units. The scalar coupling is measured in Hz... which is related to energy by E = hv.\nI <em>think</em> the xyz coordinates are in angstroms.</p>",
      "votes": null,
      "replies": [
        {
          "id": 556239,
          "author_name": "eplistical",
          "author_url": "",
          "post_date": "06/20/2019 03:00:25",
          "content": "<p>Thank you for the helpful info!</p>",
          "votes": null,
          "replies": []
        }
      ]
    },
    {
      "id": 561456,
      "author_name": "larsbratholm",
      "author_url": "",
      "post_date": "06/26/2019 13:12:49",
      "content": "<p>I'm away from the original data set, so apologies if there's any mistake in this. The units of the coordinates is in Ångstrom, dipole moment should be Debye, mulliken charges is in e (elementary charge units), energy is in Hartree, chemical shieldings are in ppm (parts per million) and scalar coupling constants in Hz.</p>",
      "votes": null,
      "replies": []
    }
  ],
  "raw_markdown_by_id": {
    "555723": "Are the units of energy, coordinates, couplings, etc. explained in data? Are they atomic units? This is probably a stupid question, just curious..",
    "556058": "I looked at the explanation provided but they don't give the units. The scalar coupling is measured in Hz... which is related to energy by E = hv.\nI *think* the xyz coordinates are in angstroms.",
    "556239": "Thank you for the helpful info!",
    "561456": "I'm away from the original data set, so apologies if there's any mistake in this. The units of the coordinates is in Ångstrom, dipole moment should be Debye, mulliken charges is in e (elementary charge units), energy is in Hartree, chemical shieldings are in ppm (parts per million) and scalar coupling constants in Hz."
  },
  "source": "meta"
}