{
  "annotation_id": "7cd4080a-0036-4f36-8658-50304bed8d30",
  "date_created": "2026-03-02T18:00:46.293000Z",
  "date_modified": "2026-03-02T18:00:46.293000Z",
  "file_hash": "bc9408ac160137ed469d3eb217c86bf96a8589fb1aa1342af3d583d28d8aa30e",
  "private": false,
  "record": {
    "abstract": "Anharmonic force fields and vibrational spectra of the azabenzene series\n(pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, 1,2,3-triazine,\n1,2,4-triazine and s-tetrazine) and benzene are obtained using density\nfunctional theory (DFT) with the B97-1 exchange-correlation functional and a\ntriple-zeta plus double polarization (TZ2P) basis set. Overall, the fundamental\nfrequencies computed by second-order rovibrational perturbation theory are in\nexcellent agreement with experiment. The resolution of the presently calculated\nanharmonic spectra is such that they represent an extremely useful tool for the\nassignment and interpretation of the experimental spectra, especially where\nresonances are involved.",
    "arxiv_id": "physics/0311069",
    "authors": [
      "A. Daniel Boese",
      "Jan M. L. Martin"
    ],
    "categories": [
      "physics.chem-ph",
      "physics.comp-ph"
    ],
    "doi": "10.1021/jp0369589",
    "journal_ref": "Journal of Physical Chemistry A 108, 3085-3096 (2004)",
    "title": "Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force   Fields",
    "url": "https://arxiv.org/abs/physics/0311069"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "3c26ca89-be5f-4854-aed7-a37ae5935952",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}