{ "benchmark": "chemistry_bond_energies", "originator": "FluxMateria", "generated_utc": "2026-02-27T11:20:04Z", "sources": { "primary": "CRC Handbook of Chemistry and Physics, 97th Edition", "supplementary": [ "Utah Morse R2PI spectroscopy (TM dimers)", "NIST Chemistry WebBook" ] }, "headline": { "n_bonds": 906, "mean_err_pct": 0.2893, "max_err_pct": 6.9738, "within_1p0pct": 870 }, "segments": [ { "name": "single (homonuclear)", "key": "single_homonuclear", "n": 60, "mean_err_pct": 0.5361, "within_1p0pct": 53 }, { "name": "single (heteronuclear)", "key": "single_heteronuclear", "n": 784, "mean_err_pct": 0.2788, "within_1p0pct": 756 }, { "name": "double", "key": "double", "n": 56, "mean_err_pct": 0.1626, "within_1p0pct": 56 }, { "name": "triple", "key": "triple", "n": 6, "mean_err_pct": 0.3654, "within_1p0pct": 5 } ], "examples": { "highest_error": [ { "bond": "Hg-I", "exp_eV": 0.36, "pred_eV": 0.3851, "error_pct": 6.9738 }, { "bond": "Be-Be", "exp_eV": 0.1, "pred_eV": 0.0944, 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