{
  "level_of_theory": "wB97x/6-31G* (dz) + wB97x/def2-TZVPP (tz) DFT; CCSD(T)*/CBS subset (ANI-1ccx)",
  "units": {
    "pos": "angstrom",
    "energy": "eV (referenced; raw Hartree stored)",
    "forces": "eV/Ang",
    "charges": "e",
    "mbis_multipoles": "a.u."
  },
  "entity": "empirical-formula bucket (shared atomic-number vector; may pool isomers)",
  "n_buckets": 3114,
  "n_conformers": 4956005,
  "n_ccsdt_conformers": 489571,
  "n_ccsdt_buckets": 1910,
  "atoms_per_bucket": {
    "min": 2,
    "max": 63,
    "mean": 23.4
  },
  "conformers_per_bucket": {
    "min": 1,
    "max": 59141,
    "mean": 1591.5
  },
  "elements": {
    "count": 4,
    "atomic_numbers": [
      1,
      6,
      7,
      8
    ],
    "symbols": [
      "H",
      "C",
      "N",
      "O"
    ]
  },
  "bounding_box_extent_angstrom": {
    "side_min": 0.0,
    "side_max": 15.13325548171997,
    "diagonal_min": 1.904510781113793,
    "diagonal_max": 16.694869210183224
  },
  "energy_wb97x_dz_referenced_eV_sampled": {
    "min": -13.707544727359,
    "max": 18.700093213002653,
    "mean": 0.38637476438130225
  },
  "force_magnitude_eV_per_Ang_sampled": {
    "min": 0.001999495996720893,
    "max": 68.53071494291221,
    "mean": 2.7900603002285336
  },
  "sample_size_for_distributions": 8000
}