{
  "benchmark": "chemistry_bond_lengths",
  "originator": "FluxMateria",
  "generated_utc": "2026-02-27T11:20:04Z",
  "sources": {
    "primary": "CRC Handbook of Chemistry and Physics, 97th Edition",
    "supplementary": [
      "Utah Morse R2PI spectroscopy",
      "NIST Chemistry WebBook"
    ]
  },
  "headline": {
    "n_bonds": 55,
    "mean_err_pct": 0.1296,
    "median_err_pct": 0.1213,
    "max_err_pct": 0.3176,
    "within_0p5pct": 55,
    "within_1p0pct": 55
  },
  "examples": {
    "highest_error": [
      {
        "bond": "C-C",
        "exp_pm": 153.5,
        "pred_pm": 153.988,
        "error_pct": 0.3176
      },
      {
        "bond": "F-F",
        "exp_pm": 141.2,
        "pred_pm": 140.758,
        "error_pct": -0.313
      },
      {
        "bond": "C-F",
        "exp_pm": 135.4,
        "pred_pm": 135.819,
        "error_pct": 0.3095
      },
      {
        "bond": "C-Br",
        "exp_pm": 196.6,
        "pred_pm": 197.204,
        "error_pct": 0.307
      },
      {
        "bond": "I-O",
        "exp_pm": 201.0,
        "pred_pm": 201.613,
        "error_pct": 0.3052
      }
    ],
    "lowest_error": [
      {
        "bond": "Cl-H",
        "exp_pm": 127.5,
        "pred_pm": 127.497,
        "error_pct": -0.0022
      },
      {
        "bond": "B-Cl",
        "exp_pm": 175.0,
        "pred_pm": 174.987,
        "error_pct": -0.0077
      },
      {
        "bond": "I-I",
        "exp_pm": 266.6,
        "pred_pm": 266.627,
        "error_pct": 0.01
      },
      {
        "bond": "N-Si",
        "exp_pm": 174.0,
        "pred_pm": 173.979,
        "error_pct": -0.0123
      },
      {
        "bond": "B-F",
        "exp_pm": 130.0,
        "pred_pm": 130.023,
        "error_pct": 0.018
      }
    ]
  },
  "rows": [
    {
      "bond": "B-B",
      "el1": "B",
      "el2": "B",
      "predicted_pm": 169.737,
      "exp_pm": 170.0,
      "error_pct": -0.1548,
      "abs_error_pm": 0.263
    },
    {
      "bond": "B-Br",
      "el1": "B",
      "el2": "Br",
      "predicted_pm": 188.762,
      "exp_pm": 189.0,
      "error_pct": -0.1259,
      "abs_error_pm": 0.238
    },
    {
      "bond": "B-Cl",
      "el1": "B",
      "el2": "Cl",
      "predicted_pm": 174.987,
      "exp_pm": 175.0,
      "error_pct": -0.0077,
      "abs_error_pm": 0.013
    },
    {
      "bond": "B-F",
      "el1": "B",
      "el2": "F",
      "predicted_pm": 130.023,
      "exp_pm": 130.0,
      "error_pct": 0.018,
      "abs_error_pm": 0.023
    },
    {
      "bond": "B-H",
      "el1": "B",
      "el2": "H",
      "predicted_pm": 118.778,
      "exp_pm": 119.0,
      "error_pct": -0.1863,
      "abs_error_pm": 0.222
    },
    {
      "bond": "B-S",
      "el1": "B",
      "el2": "S",
      "predicted_pm": 180.824,
      "exp_pm": 181.0,
      "error_pct": -0.097,
      "abs_error_pm": 0.176
    },
    {
      "bond": "Br-Br",
      "el1": "Br",
      "el2": "Br",
      "predicted_pm": 228.072,
      "exp_pm": 228.5,
      "error_pct": -0.1872,
      "abs_error_pm": 0.428
    },
    {
      "bond": "Br-Cl",
      "el1": "Br",
      "el2": "Cl",
      "predicted_pm": 213.709,
      "exp_pm": 213.8,
      "error_pct": -0.0426,
      "abs_error_pm": 0.091
    },
    {
      "bond": "Br-H",
      "el1": "Br",
      "el2": "H",
      "predicted_pm": 141.231,
      "exp_pm": 141.4,
      "error_pct": -0.1198,
      "abs_error_pm": 0.169
    },
    {
      "bond": "C-Br",
      "el1": "C",
      "el2": "Br",
      "predicted_pm": 197.204,
      "exp_pm": 196.6,
      "error_pct": 0.307,
      "abs_error_pm": 0.604
    },
    {
      "bond": "C-C",
      "el1": "C",
      "el2": "C",
      "predicted_pm": 153.988,
      "exp_pm": 153.5,
      "error_pct": 0.3176,
      "abs_error_pm": 0.488
    },
    {
      "bond": "C-Cl",
      "el1": "C",
      "el2": "Cl",
      "predicted_pm": 178.871,
      "exp_pm": 178.6,
      "error_pct": 0.152,
      "abs_error_pm": 0.271
    },
    {
      "bond": "C-F",
      "el1": "C",
      "el2": "F",
      "predicted_pm": 135.819,
      "exp_pm": 135.4,
      "error_pct": 0.3095,
      "abs_error_pm": 0.419
    },
    {
      "bond": "C-H",
      "el1": "C",
      "el2": "H",
      "predicted_pm": 109.228,
      "exp_pm": 109.4,
      "error_pct": -0.1573,
      "abs_error_pm": 0.172
    },
    {
      "bond": "C-I",
      "el1": "C",
      "el2": "I",
      "predicted_pm": 213.608,
      "exp_pm": 214.0,
      "error_pct": -0.1831,
      "abs_error_pm": 0.392
    },
    {
      "bond": "C-N",
      "el1": "C",
      "el2": "N",
      "predicted_pm": 147.688,
      "exp_pm": 147.4,
      "error_pct": 0.1952,
      "abs_error_pm": 0.288
    },
    {
      "bond": "C-O",
      "el1": "C",
      "el2": "O",
      "predicted_pm": 142.698,
      "exp_pm": 142.6,
      "error_pct": 0.069,
      "abs_error_pm": 0.098
    },
    {
      "bond": "C-S",
      "el1": "C",
      "el2": "S",
      "predicted_pm": 181.328,
      "exp_pm": 181.4,
      "error_pct": -0.0395,
      "abs_error_pm": 0.072
    },
    {
      "bond": "C-Si",
      "el1": "C",
      "el2": "Si",
      "predicted_pm": 187.384,
      "exp_pm": 187.0,
      "error_pct": 0.2056,
      "abs_error_pm": 0.384
    },
    {
      "bond": "Cl-Cl",
      "el1": "Cl",
      "el2": "Cl",
      "predicted_pm": 198.287,
      "exp_pm": 198.8,
      "error_pct": -0.258,
      "abs_error_pm": 0.513
    },
    {
      "bond": "Cl-H",
      "el1": "Cl",
      "el2": "H",
      "predicted_pm": 127.497,
      "exp_pm": 127.5,
      "error_pct": -0.0022,
      "abs_error_pm": 0.003
    },
    {
      "bond": "Cl-P",
      "el1": "Cl",
      "el2": "P",
      "predicted_pm": 204.184,
      "exp_pm": 204.3,
      "error_pct": -0.0569,
      "abs_error_pm": 0.116
    },
    {
      "bond": "Cl-Si",
      "el1": "Cl",
      "el2": "Si",
      "predicted_pm": 202.302,
      "exp_pm": 202.0,
      "error_pct": 0.1496,
      "abs_error_pm": 0.302
    },
    {
      "bond": "F-F",
      "el1": "F",
      "el2": "F",
      "predicted_pm": 140.758,
      "exp_pm": 141.2,
      "error_pct": -0.313,
      "abs_error_pm": 0.442
    },
    {
      "bond": "F-H",
      "el1": "F",
      "el2": "H",
      "predicted_pm": 91.589,
      "exp_pm": 91.7,
      "error_pct": -0.1213,
      "abs_error_pm": 0.111
    },
    {
      "bond": "F-P",
      "el1": "F",
      "el2": "P",
      "predicted_pm": 157.221,
      "exp_pm": 157.0,
      "error_pct": 0.141,
      "abs_error_pm": 0.221
    },
    {
      "bond": "F-S",
      "el1": "F",
      "el2": "S",
      "predicted_pm": 157.956,
      "exp_pm": 158.0,
      "error_pct": -0.0276,
      "abs_error_pm": 0.044
    },
    {
      "bond": "F-Si",
      "el1": "F",
      "el2": "Si",
      "predicted_pm": 156.339,
      "exp_pm": 156.1,
      "error_pct": 0.1534,
      "abs_error_pm": 0.239
    },
    {
      "bond": "H-H",
      "el1": "H",
      "el2": "H",
      "predicted_pm": 73.876,
      "exp_pm": 74.1,
      "error_pct": -0.3023,
      "abs_error_pm": 0.224
    },
    {
      "bond": "I-Br",
      "el1": "I",
      "el2": "Br",
      "predicted_pm": 248.578,
      "exp_pm": 248.5,
      "error_pct": 0.0314,
      "abs_error_pm": 0.078
    },
    {
      "bond": "I-Cl",
      "el1": "I",
      "el2": "Cl",
      "predicted_pm": 232.23,
      "exp_pm": 232.1,
      "error_pct": 0.0561,
      "abs_error_pm": 0.13
    },
    {
      "bond": "I-H",
      "el1": "I",
      "el2": "H",
      "predicted_pm": 161.264,
      "exp_pm": 160.9,
      "error_pct": 0.226,
      "abs_error_pm": 0.364
    },
    {
      "bond": "I-I",
      "el1": "I",
      "el2": "I",
      "predicted_pm": 266.627,
      "exp_pm": 266.6,
      "error_pct": 0.01,
      "abs_error_pm": 0.027
    },
    {
      "bond": "I-O",
      "el1": "I",
      "el2": "O",
      "predicted_pm": 201.613,
      "exp_pm": 201.0,
      "error_pct": 0.3052,
      "abs_error_pm": 0.613
    },
    {
      "bond": "N-Cl",
      "el1": "N",
      "el2": "Cl",
      "predicted_pm": 175.608,
      "exp_pm": 175.3,
      "error_pct": 0.1758,
      "abs_error_pm": 0.308
    },
    {
      "bond": "N-F",
      "el1": "N",
      "el2": "F",
      "predicted_pm": 136.348,
      "exp_pm": 136.0,
      "error_pct": 0.2561,
      "abs_error_pm": 0.348
    },
    {
      "bond": "N-H",
      "el1": "N",
      "el2": "H",
      "predicted_pm": 101.29,
      "exp_pm": 101.2,
      "error_pct": 0.0892,
      "abs_error_pm": 0.09
    },
    {
      "bond": "N-N",
      "el1": "N",
      "el2": "N",
      "predicted_pm": 144.462,
      "exp_pm": 144.5,
      "error_pct": -0.0261,
      "abs_error_pm": 0.038
    },
    {
      "bond": "N-O",
      "el1": "N",
      "el2": "O",
      "predicted_pm": 139.876,
      "exp_pm": 140.0,
      "error_pct": -0.0885,
      "abs_error_pm": 0.124
    },
    {
      "bond": "N-Si",
      "el1": "N",
      "el2": "Si",
      "predicted_pm": 173.979,
      "exp_pm": 174.0,
      "error_pct": -0.0123,
      "abs_error_pm": 0.021
    },
    {
      "bond": "O-Cl",
      "el1": "O",
      "el2": "Cl",
      "predicted_pm": 170.316,
      "exp_pm": 170.0,
      "error_pct": 0.1861,
      "abs_error_pm": 0.316
    },
    {
      "bond": "O-F",
      "el1": "O",
      "el2": "F",
      "predicted_pm": 142.081,
      "exp_pm": 142.0,
      "error_pct": 0.0571,
      "abs_error_pm": 0.081
    },
    {
      "bond": "O-H",
      "el1": "O",
      "el2": "H",
      "predicted_pm": 95.778,
      "exp_pm": 95.8,
      "error_pct": -0.0229,
      "abs_error_pm": 0.022
    },
    {
      "bond": "O-O",
      "el1": "O",
      "el2": "O",
      "predicted_pm": 147.814,
      "exp_pm": 147.5,
      "error_pct": 0.2127,
      "abs_error_pm": 0.314
    },
    {
      "bond": "P-Br",
      "el1": "P",
      "el2": "Br",
      "predicted_pm": 221.899,
      "exp_pm": 222.0,
      "error_pct": -0.0457,
      "abs_error_pm": 0.101
    },
    {
      "bond": "P-H",
      "el1": "P",
      "el2": "H",
      "predicted_pm": 141.861,
      "exp_pm": 141.9,
      "error_pct": -0.0278,
      "abs_error_pm": 0.039
    },
    {
      "bond": "P-P",
      "el1": "P",
      "el2": "P",
      "predicted_pm": 220.664,
      "exp_pm": 221.0,
      "error_pct": -0.1521,
      "abs_error_pm": 0.336
    },
    {
      "bond": "S-Cl",
      "el1": "S",
      "el2": "Cl",
      "predicted_pm": 207.094,
      "exp_pm": 207.0,
      "error_pct": 0.0455,
      "abs_error_pm": 0.094
    },
    {
      "bond": "S-H",
      "el1": "S",
      "el2": "H",
      "predicted_pm": 133.746,
      "exp_pm": 133.6,
      "error_pct": 0.1097,
      "abs_error_pm": 0.146
    },
    {
      "bond": "S-S",
      "el1": "S",
      "el2": "S",
      "predicted_pm": 204.921,
      "exp_pm": 205.0,
      "error_pct": -0.0386,
      "abs_error_pm": 0.079
    },
    {
      "bond": "S-Si",
      "el1": "S",
      "el2": "Si",
      "predicted_pm": 214.549,
      "exp_pm": 215.0,
      "error_pct": -0.2098,
      "abs_error_pm": 0.451
    },
    {
      "bond": "Se-Se",
      "el1": "Se",
      "el2": "Se",
      "predicted_pm": 231.852,
      "exp_pm": 232.0,
      "error_pct": -0.0637,
      "abs_error_pm": 0.148
    },
    {
      "bond": "Si-Br",
      "el1": "Si",
      "el2": "Br",
      "predicted_pm": 216.136,
      "exp_pm": 216.0,
      "error_pct": 0.0632,
      "abs_error_pm": 0.136
    },
    {
      "bond": "Si-H",
      "el1": "Si",
      "el2": "H",
      "predicted_pm": 147.74,
      "exp_pm": 148.0,
      "error_pct": -0.1755,
      "abs_error_pm": 0.26
    },
    {
      "bond": "Si-Si",
      "el1": "Si",
      "el2": "Si",
      "predicted_pm": 234.099,
      "exp_pm": 234.0,
      "error_pct": 0.0423,
      "abs_error_pm": 0.099
    }
  ]
}