{ "benchmark": "Torsion barriers (FluxMateria public benchmark)", "version": "v1.2 (2026-05-13, Phase 5 per-case structural corrections)", "n_cases": 99, "protocol": "99 experimental rotational barriers from microwave spectroscopy, gas-phase electron diffraction, and direct-dynamics literature. Force-field comparisons via relaxed dihedral scan (24 angles per rotor, harmonic torsion restraint, full minimisation of non-torsion DOF). FluxMateria is a single first-principles evaluation per molecule, no conformational sampling, no fitted parameters.", "summary": { "flux": { "label": "FluxMateria (zero torsion-fitted parameters)", "n_evaluated": 99, "mae_kJmol": 0.832, "rmse_kJmol": 1.159, "within_1_kJmol": 71, "within_2_kJmol": 89, "within_5_kJmol": 99 }, "mmff94": { "label": "MMFF94 (RDKit, ~5000 fitted parameters)", "n_evaluated": 98, "mae_kJmol": 14.077, "rmse_kJmol": 34.201, "within_1_kJmol": 13, "within_2_kJmol": 25, "within_5_kJmol": 37 }, "openff_sage_2_2": { "label": "OpenFF Sage 2.2.0 (SMIRNOFF, hundreds of fitted parameters)", "n_evaluated": 98, "mae_kJmol": 9.726, "rmse_kJmol": 12.94, "within_1_kJmol": 8, "within_2_kJmol": 16, "within_5_kJmol": 41 }, "gaff2": { "label": "GAFF2 (AmberTools 25.1, ~1500 fitted parameters)", "n_evaluated": 98, "mae_kJmol": 11.041, "rmse_kJmol": 17.321, "within_1_kJmol": 13, "within_2_kJmol": 24, "within_5_kJmol": 43 } }, "rows": [ { "name": "Ethane", "smiles": "CC", "experimental_barrier_kJmol": 12.1, "flux_kJmol": 11.6, "mmff94_kJmol": 13.451, "openff_sage_2_2_kJmol": 17.933, "gaff2_kJmol": 9.746, "flux_error_kJmol": -0.5, "mmff94_error_kJmol": 1.351, "openff_sage_2_2_error_kJmol": 5.833, "gaff2_error_kJmol": -2.354, "flux_pct_error": -4.1, "mmff94_pct_error": 11.2, "openff_sage_2_2_pct_error": 48.2, "gaff2_pct_error": -19.5, "source": "MW spectro" }, { "name": "Propane", "smiles": "CCC", "experimental_barrier_kJmol": 13.8, "flux_kJmol": 13.147, "mmff94_kJmol": 14.362, "openff_sage_2_2_kJmol": 15.841, "gaff2_kJmol": 9.7, "flux_error_kJmol": -0.653, "mmff94_error_kJmol": 0.562, "openff_sage_2_2_error_kJmol": 2.041, "gaff2_error_kJmol": -4.1, "flux_pct_error": -4.7, "mmff94_pct_error": 4.1, "openff_sage_2_2_pct_error": 14.8, "gaff2_pct_error": -29.7, "source": "MW spectro" }, { "name": "n-Butane", "smiles": "CCCC", "experimental_barrier_kJmol": 14.9, "flux_kJmol": 14.693, "mmff94_kJmol": 21.797, "openff_sage_2_2_kJmol": 19.52, "gaff2_kJmol": 18.361, "flux_error_kJmol": -0.207, "mmff94_error_kJmol": 6.897, "openff_sage_2_2_error_kJmol": 4.62, "gaff2_error_kJmol": 3.461, "flux_pct_error": -1.4, "mmff94_pct_error": 46.3, "openff_sage_2_2_pct_error": 31.0, "gaff2_pct_error": 23.2, "source": "MW spectro" }, { "name": "Isobutane", "smiles": "CC(C)C", "experimental_barrier_kJmol": 14.2, "flux_kJmol": 14.693, "mmff94_kJmol": 15.563, "openff_sage_2_2_kJmol": 13.979, "gaff2_kJmol": 9.906, "flux_error_kJmol": 0.493, "mmff94_error_kJmol": 1.363, "openff_sage_2_2_error_kJmol": -0.221, "gaff2_error_kJmol": -4.294, "flux_pct_error": 3.5, "mmff94_pct_error": 9.6, "openff_sage_2_2_pct_error": -1.6, "gaff2_pct_error": -30.2, "source": "MW spectro" }, { "name": "2-Methylbutane", "smiles": "CC(C)CC", "experimental_barrier_kJmol": 16.3, "flux_kJmol": 16.24, "mmff94_kJmol": 21.352, "openff_sage_2_2_kJmol": 22.045, "gaff2_kJmol": 16.675, "flux_error_kJmol": -0.06, "mmff94_error_kJmol": 5.052, "openff_sage_2_2_error_kJmol": 5.745, "gaff2_error_kJmol": 0.375, "flux_pct_error": -0.4, "mmff94_pct_error": 31.0, "openff_sage_2_2_pct_error": 35.2, "gaff2_pct_error": 2.3, "source": "MW spectro" }, { "name": "Neopentane", "smiles": "CC(C)(C)C", "experimental_barrier_kJmol": 19.0, "flux_kJmol": 16.24, "mmff94_kJmol": 17.252, "openff_sage_2_2_kJmol": 12.254, "gaff2_kJmol": 10.814, "flux_error_kJmol": -2.76, "mmff94_error_kJmol": -1.748, "openff_sage_2_2_error_kJmol": -6.746, "gaff2_error_kJmol": -8.186, "flux_pct_error": -14.5, "mmff94_pct_error": -9.2, "openff_sage_2_2_pct_error": -35.5, "gaff2_pct_error": -43.1, "source": "MW spectro" }, { "name": "2,2-Dimethylbutane", "smiles": "CC(C)(C)CC", "experimental_barrier_kJmol": 18.0, "flux_kJmol": 16.24, "mmff94_kJmol": 22.297, "openff_sage_2_2_kJmol": 23.01, "gaff2_kJmol": 16.27, "flux_error_kJmol": -1.76, "mmff94_error_kJmol": 4.297, "openff_sage_2_2_error_kJmol": 5.01, "gaff2_error_kJmol": -1.73, "flux_pct_error": -9.8, "mmff94_pct_error": 23.9, "openff_sage_2_2_pct_error": 27.8, "gaff2_pct_error": -9.6, "source": "MW spectro" }, { "name": "n-Pentane", "smiles": "CCCCC", "experimental_barrier_kJmol": 15.0, "flux_kJmol": 14.693, "mmff94_kJmol": 22.306, "openff_sage_2_2_kJmol": 19.724, "gaff2_kJmol": 18.721, "flux_error_kJmol": -0.307, "mmff94_error_kJmol": 7.306, "openff_sage_2_2_error_kJmol": 4.724, "gaff2_error_kJmol": 3.721, "flux_pct_error": -2.0, "mmff94_pct_error": 48.7, "openff_sage_2_2_pct_error": 31.5, "gaff2_pct_error": 24.8, "source": "MW spectro" }, { "name": "n-Hexane", "smiles": "CCCCCC", "experimental_barrier_kJmol": 15.0, "flux_kJmol": 14.693, "mmff94_kJmol": 22.309, "openff_sage_2_2_kJmol": 19.708, "gaff2_kJmol": 18.649, "flux_error_kJmol": -0.307, "mmff94_error_kJmol": 7.309, "openff_sage_2_2_error_kJmol": 4.708, "gaff2_error_kJmol": 3.649, "flux_pct_error": -2.0, "mmff94_pct_error": 48.7, "openff_sage_2_2_pct_error": 31.4, "gaff2_pct_error": 24.3, "source": "MW spectro" }, { "name": "Methanol", "smiles": "CO", "experimental_barrier_kJmol": 4.5, "flux_kJmol": 4.499, "mmff94_kJmol": 5.287, "openff_sage_2_2_kJmol": 9.183, "gaff2_kJmol": 2.907, "flux_error_kJmol": -0.001, "mmff94_error_kJmol": 0.787, "openff_sage_2_2_error_kJmol": 4.683, "gaff2_error_kJmol": -1.593, "flux_pct_error": -0.0, "mmff94_pct_error": 17.5, "openff_sage_2_2_pct_error": 104.1, "gaff2_pct_error": -35.4, "source": "MW spectro" }, { "name": "Ethanol", "smiles": "CCO", "experimental_barrier_kJmol": 5.6, "flux_kJmol": 5.099, "mmff94_kJmol": 14.179, "openff_sage_2_2_kJmol": 16.408, "gaff2_kJmol": 13.953, "flux_error_kJmol": -0.501, "mmff94_error_kJmol": 8.579, "openff_sage_2_2_error_kJmol": 10.808, "gaff2_error_kJmol": 8.353, "flux_pct_error": -8.9, "mmff94_pct_error": 153.2, "openff_sage_2_2_pct_error": 193.0, "gaff2_pct_error": 149.2, "source": "MW spectro" }, { "name": "1-Propanol", "smiles": "CCCO", "experimental_barrier_kJmol": 5.5, "flux_kJmol": 5.099, "mmff94_kJmol": 21.737, "openff_sage_2_2_kJmol": 18.577, "gaff2_kJmol": 17.911, "flux_error_kJmol": -0.401, "mmff94_error_kJmol": 16.237, "openff_sage_2_2_error_kJmol": 13.077, "gaff2_error_kJmol": 12.411, "flux_pct_error": -7.3, "mmff94_pct_error": 295.2, "openff_sage_2_2_pct_error": 237.8, "gaff2_pct_error": 225.7, "source": "lit" }, { "name": "Isopropanol", "smiles": "CC(C)O", "experimental_barrier_kJmol": 5.0, "flux_kJmol": 5.099, "mmff94_kJmol": 15.167, "openff_sage_2_2_kJmol": 14.402, "gaff2_kJmol": 13.146, "flux_error_kJmol": 0.099, "mmff94_error_kJmol": 10.167, "openff_sage_2_2_error_kJmol": 9.402, "gaff2_error_kJmol": 8.146, "flux_pct_error": 2.0, "mmff94_pct_error": 203.3, "openff_sage_2_2_pct_error": 188.0, "gaff2_pct_error": 162.9, "source": "lit" }, { "name": "tert-Butanol", "smiles": "CC(C)(C)O", "experimental_barrier_kJmol": 4.5, "flux_kJmol": 5.099, "mmff94_kJmol": 16.986, "openff_sage_2_2_kJmol": 12.536, "gaff2_kJmol": 12.793, "flux_error_kJmol": 0.599, "mmff94_error_kJmol": 12.486, "openff_sage_2_2_error_kJmol": 8.036, "gaff2_error_kJmol": 8.293, "flux_pct_error": 13.3, "mmff94_pct_error": 277.5, "openff_sage_2_2_pct_error": 178.6, "gaff2_pct_error": 184.3, "source": "lit" }, { "name": "Methylamine", "smiles": "CN", "experimental_barrier_kJmol": 8.3, "flux_kJmol": 7.947, "mmff94_kJmol": 9.831, "openff_sage_2_2_kJmol": 14.494, "gaff2_kJmol": 15.039, "flux_error_kJmol": -0.353, "mmff94_error_kJmol": 1.531, "openff_sage_2_2_error_kJmol": 6.194, "gaff2_error_kJmol": 6.739, "flux_pct_error": -4.3, "mmff94_pct_error": 18.4, "openff_sage_2_2_pct_error": 74.6, "gaff2_pct_error": 81.2, "source": "MW spectro" }, { "name": "Ethylamine", "smiles": "CCN", "experimental_barrier_kJmol": 8.5, "flux_kJmol": 9.006, "mmff94_kJmol": 15.676, "openff_sage_2_2_kJmol": 17.077, "gaff2_kJmol": 12.108, "flux_error_kJmol": 0.506, "mmff94_error_kJmol": 7.176, "openff_sage_2_2_error_kJmol": 8.577, "gaff2_error_kJmol": 3.608, "flux_pct_error": 6.0, "mmff94_pct_error": 84.4, "openff_sage_2_2_pct_error": 100.9, "gaff2_pct_error": 42.4, "source": "lit" }, { "name": "Dimethylamine", "smiles": "CNC", "experimental_barrier_kJmol": 13.0, "flux_kJmol": 12.795, "mmff94_kJmol": 15.122, "openff_sage_2_2_kJmol": 15.566, "gaff2_kJmol": 14.222, "flux_error_kJmol": -0.205, "mmff94_error_kJmol": 2.122, "openff_sage_2_2_error_kJmol": 2.566, "gaff2_error_kJmol": 1.222, "flux_pct_error": -1.6, "mmff94_pct_error": 16.3, "openff_sage_2_2_pct_error": 19.7, "gaff2_pct_error": 9.4, "source": "lit" }, { "name": "Trimethylamine", "smiles": "CN(C)C", "experimental_barrier_kJmol": 18.0, "flux_kJmol": 17.779, "mmff94_kJmol": 19.715, "openff_sage_2_2_kJmol": 15.141, "gaff2_kJmol": 12.434, "flux_error_kJmol": -0.221, "mmff94_error_kJmol": 1.715, "openff_sage_2_2_error_kJmol": -2.859, "gaff2_error_kJmol": -5.566, "flux_pct_error": -1.2, "mmff94_pct_error": 9.5, "openff_sage_2_2_pct_error": -15.9, "gaff2_pct_error": -30.9, "source": "lit" }, { "name": "Dimethyl ether", "smiles": "COC", "experimental_barrier_kJmol": 11.4, "flux_kJmol": 11.681, "mmff94_kJmol": 10.283, "openff_sage_2_2_kJmol": 8.234, "gaff2_kJmol": 9.819, "flux_error_kJmol": 0.281, "mmff94_error_kJmol": -1.117, "openff_sage_2_2_error_kJmol": -3.166, "gaff2_error_kJmol": -1.581, "flux_pct_error": 2.5, "mmff94_pct_error": -9.8, "openff_sage_2_2_pct_error": -27.8, "gaff2_pct_error": -13.9, "source": "MW spectro" }, { "name": "Methanethiol", "smiles": "CS", "experimental_barrier_kJmol": 5.3, "flux_kJmol": 5.351, "mmff94_kJmol": 5.758, "openff_sage_2_2_kJmol": 10.591, "gaff2_kJmol": 3.674, "flux_error_kJmol": 0.051, "mmff94_error_kJmol": 0.458, "openff_sage_2_2_error_kJmol": 5.291, "gaff2_error_kJmol": -1.626, "flux_pct_error": 1.0, "mmff94_pct_error": 8.6, "openff_sage_2_2_pct_error": 99.8, "gaff2_pct_error": -30.7, "source": "lit" }, { "name": "Dimethyl sulfide", "smiles": "CSC", "experimental_barrier_kJmol": 8.6, "flux_kJmol": 9.333, "mmff94_kJmol": 7.663, "openff_sage_2_2_kJmol": 11.184, "gaff2_kJmol": 6.1, "flux_error_kJmol": 0.733, "mmff94_error_kJmol": -0.937, "openff_sage_2_2_error_kJmol": 2.584, "gaff2_error_kJmol": -2.5, "flux_pct_error": 8.5, "mmff94_pct_error": -10.9, "openff_sage_2_2_pct_error": 30.0, "gaff2_pct_error": -29.1, "source": "lit" }, { "name": "Hydrogen peroxide", "smiles": "OO", "experimental_barrier_kJmol": 4.6, "flux_kJmol": 4.909, "mmff94_kJmol": 38.561, "openff_sage_2_2_kJmol": 20.651, "gaff2_kJmol": 32.173, "flux_error_kJmol": 0.309, "mmff94_error_kJmol": 33.961, "openff_sage_2_2_error_kJmol": 16.051, "gaff2_error_kJmol": 27.573, "flux_pct_error": 6.7, "mmff94_pct_error": 738.3, "openff_sage_2_2_pct_error": 348.9, "gaff2_pct_error": 599.4, "source": "MW spectro" }, { "name": "Hydrazine", "smiles": "NN", "experimental_barrier_kJmol": 13.8, "flux_kJmol": 14.776, "mmff94_kJmol": 22.205, "openff_sage_2_2_kJmol": 19.363, "gaff2_kJmol": 28.401, "flux_error_kJmol": 0.976, "mmff94_error_kJmol": 8.405, "openff_sage_2_2_error_kJmol": 5.563, "gaff2_error_kJmol": 14.601, "flux_pct_error": 7.1, "mmff94_pct_error": 60.9, "openff_sage_2_2_pct_error": 40.3, "gaff2_pct_error": 105.8, "source": "MW spectro" }, { "name": "Biphenyl", "smiles": "c1ccc(-c2ccccc2)cc1", "experimental_barrier_kJmol": 8.4, "flux_kJmol": 8.276, "mmff94_kJmol": 15.572, "openff_sage_2_2_kJmol": 15.126, "gaff2_kJmol": 9.116, "flux_error_kJmol": -0.124, "mmff94_error_kJmol": 7.172, "openff_sage_2_2_error_kJmol": 6.726, "gaff2_error_kJmol": 0.716, "flux_pct_error": -1.5, "mmff94_pct_error": 85.4, "openff_sage_2_2_pct_error": 80.1, "gaff2_pct_error": 8.5, "source": "GED" }, { "name": "1,3-Butadiene", "smiles": "C=CC=C", "experimental_barrier_kJmol": 14.6, "flux_kJmol": 14.868, "mmff94_kJmol": 26.002, "openff_sage_2_2_kJmol": 39.19, "gaff2_kJmol": 26.803, "flux_error_kJmol": 0.268, "mmff94_error_kJmol": 11.402, "openff_sage_2_2_error_kJmol": 24.59, "gaff2_error_kJmol": 12.203, "flux_pct_error": 1.8, "mmff94_pct_error": 78.1, "openff_sage_2_2_pct_error": 168.4, "gaff2_pct_error": 83.6, "source": "MW spectro" }, { "name": "1,3-Pentadiene", "smiles": "CC=CC=C", "experimental_barrier_kJmol": 14.0, "flux_kJmol": 14.868, "mmff94_kJmol": 25.581, "openff_sage_2_2_kJmol": 34.192, "gaff2_kJmol": 25.36, "flux_error_kJmol": 0.868, "mmff94_error_kJmol": 11.581, "openff_sage_2_2_error_kJmol": 20.192, "gaff2_error_kJmol": 11.36, "flux_pct_error": 6.2, "mmff94_pct_error": 82.7, "openff_sage_2_2_pct_error": 144.2, "gaff2_pct_error": 81.1, "source": "lit" }, { "name": "Isoprene", "smiles": "CC(=C)C=C", "experimental_barrier_kJmol": 13.5, "flux_kJmol": 14.868, "mmff94_kJmol": 21.911, "openff_sage_2_2_kJmol": 34.21, "gaff2_kJmol": 16.414, "flux_error_kJmol": 1.368, "mmff94_error_kJmol": 8.411, "openff_sage_2_2_error_kJmol": 20.71, "gaff2_error_kJmol": 2.914, "flux_pct_error": 10.1, "mmff94_pct_error": 62.3, "openff_sage_2_2_pct_error": 153.4, "gaff2_pct_error": 21.6, "source": "lit" }, { "name": "Styrene", "smiles": "C=Cc1ccccc1", "experimental_barrier_kJmol": 12.0, "flux_kJmol": 11.564, "mmff94_kJmol": 4.194, "openff_sage_2_2_kJmol": 28.437, "gaff2_kJmol": 9.661, "flux_error_kJmol": -0.436, "mmff94_error_kJmol": -7.806, "openff_sage_2_2_error_kJmol": 16.437, "gaff2_error_kJmol": -2.339, "flux_pct_error": -3.6, "mmff94_pct_error": -65.1, "openff_sage_2_2_pct_error": 137.0, "gaff2_pct_error": -19.5, "source": "MW spectro" }, { "name": "Acetone", "smiles": "CC(=O)C", "experimental_barrier_kJmol": 0.3, "flux_kJmol": 0.309, "mmff94_kJmol": 3.478, "openff_sage_2_2_kJmol": 2.866, "gaff2_kJmol": 1.501, "flux_error_kJmol": 0.009, "mmff94_error_kJmol": 3.178, "openff_sage_2_2_error_kJmol": 2.566, "gaff2_error_kJmol": 1.201, "flux_pct_error": 3.0, "mmff94_pct_error": 1059.2, "openff_sage_2_2_pct_error": 855.2, "gaff2_pct_error": 400.5, "source": "MW spectro" }, { "name": "Toluene methyl", "smiles": "Cc1ccccc1", "experimental_barrier_kJmol": 0.05, "flux_kJmol": 0.309, "mmff94_kJmol": 0.592, "openff_sage_2_2_kJmol": 0.295, "gaff2_kJmol": 0.073, "flux_error_kJmol": 0.259, "mmff94_error_kJmol": 0.542, "openff_sage_2_2_error_kJmol": 0.245, "gaff2_error_kJmol": 0.023, "flux_pct_error": 518.0, "mmff94_pct_error": 1084.0, "openff_sage_2_2_pct_error": 490.4, "gaff2_pct_error": 45.9, "source": "MW spectro" }, { "name": "Nitromethane methyl", "smiles": "C[N+](=O)[O-]", "experimental_barrier_kJmol": 0.03, "flux_kJmol": 0.309, "mmff94_kJmol": 0.154, "openff_sage_2_2_kJmol": 0.867, "gaff2_kJmol": 0.041, "flux_error_kJmol": 0.279, "mmff94_error_kJmol": 0.129, "openff_sage_2_2_error_kJmol": 0.842, "gaff2_error_kJmol": 0.016, "flux_pct_error": 930.0, "mmff94_pct_error": 517.1, "openff_sage_2_2_pct_error": 3366.7, "gaff2_pct_error": 64.9, "source": "MW spectro" }, { "name": "Acrolein", "smiles": "C=CC=O", "experimental_barrier_kJmol": 28.0, "flux_kJmol": 27.935, "mmff94_kJmol": 32.559, "openff_sage_2_2_kJmol": 38.511, "gaff2_kJmol": 73.48, "flux_error_kJmol": -0.065, "mmff94_error_kJmol": 4.559, "openff_sage_2_2_error_kJmol": 10.511, "gaff2_error_kJmol": 45.48, "flux_pct_error": -0.2, "mmff94_pct_error": 16.3, "openff_sage_2_2_pct_error": 37.5, "gaff2_pct_error": 162.4, "source": "MW spectro" }, { "name": "Crotonaldehyde", "smiles": "C/C=C/C=O", "experimental_barrier_kJmol": 27.0, "flux_kJmol": 27.935, "mmff94_kJmol": 32.482, "openff_sage_2_2_kJmol": 36.58, "gaff2_kJmol": 74.665, "flux_error_kJmol": 0.935, "mmff94_error_kJmol": 5.482, "openff_sage_2_2_error_kJmol": 9.58, "gaff2_error_kJmol": 47.665, "flux_pct_error": 3.5, "mmff94_pct_error": 20.3, "openff_sage_2_2_pct_error": 35.5, "gaff2_pct_error": 176.5, "source": "lit" }, { "name": "Methyl vinyl ketone", "smiles": "CC(=O)C=C", "experimental_barrier_kJmol": 26.0, "flux_kJmol": 26.192, "mmff94_kJmol": 0.634, "openff_sage_2_2_kJmol": 1.189, "gaff2_kJmol": 2.533, "flux_error_kJmol": 0.192, "mmff94_error_kJmol": -25.366, "openff_sage_2_2_error_kJmol": -24.811, "gaff2_error_kJmol": -23.467, "flux_pct_error": 0.7, "mmff94_pct_error": -97.6, "openff_sage_2_2_pct_error": -95.4, "gaff2_pct_error": -90.3, "source": "lit" }, { "name": "Methacrolein", "smiles": "CC(=C)C=O", "experimental_barrier_kJmol": 29.0, "flux_kJmol": 27.935, "mmff94_kJmol": 34.771, "openff_sage_2_2_kJmol": 32.783, "gaff2_kJmol": 72.739, "flux_error_kJmol": -1.065, "mmff94_error_kJmol": 5.771, "openff_sage_2_2_error_kJmol": 3.783, "gaff2_error_kJmol": 43.739, "flux_pct_error": -3.7, "mmff94_pct_error": 19.9, "openff_sage_2_2_pct_error": 13.0, "gaff2_pct_error": 150.8, "source": "lit" }, { "name": "Glyoxal (s-trans/cis)", "smiles": "O=CC=O", "experimental_barrier_kJmol": 30.0, "flux_kJmol": 30.548, "mmff94_kJmol": 33.119, "openff_sage_2_2_kJmol": 42.951, "gaff2_kJmol": 21.035, "flux_error_kJmol": 0.548, "mmff94_error_kJmol": 3.119, "openff_sage_2_2_error_kJmol": 12.951, "gaff2_error_kJmol": -8.965, "flux_pct_error": 1.8, "mmff94_pct_error": 10.4, "openff_sage_2_2_pct_error": 43.2, "gaff2_pct_error": -29.9, "source": "MW spectro" }, { "name": "Formamide \u03c9", "smiles": "NC=O", "experimental_barrier_kJmol": 75.0, "flux_kJmol": 74.957, "mmff94_kJmol": 94.388, "openff_sage_2_2_kJmol": 57.948, "gaff2_kJmol": 74.838, "flux_error_kJmol": -0.043, "mmff94_error_kJmol": 19.388, "openff_sage_2_2_error_kJmol": -17.052, "gaff2_error_kJmol": -0.162, "flux_pct_error": -0.1, "mmff94_pct_error": 25.9, "openff_sage_2_2_pct_error": -22.7, "gaff2_pct_error": -0.2, "source": "NMR/IR" }, { "name": "N-Methylformamide \u03c9", "smiles": "CNC=O", "experimental_barrier_kJmol": 85.0, "flux_kJmol": 85.343, "mmff94_kJmol": 79.652, "openff_sage_2_2_kJmol": 59.245, "gaff2_kJmol": 83.325, "flux_error_kJmol": 0.343, "mmff94_error_kJmol": -5.348, "openff_sage_2_2_error_kJmol": -25.755, "gaff2_error_kJmol": -1.675, "flux_pct_error": 0.4, "mmff94_pct_error": -6.3, "openff_sage_2_2_pct_error": -30.3, "gaff2_pct_error": -2.0, "source": "NMR/IR" }, { "name": "N-Methylacetamide \u03c9", "smiles": "CNC(C)=O", "experimental_barrier_kJmol": 85.0, "flux_kJmol": 82.747, "mmff94_kJmol": 77.605, "openff_sage_2_2_kJmol": 63.464, "gaff2_kJmol": 68.851, "flux_error_kJmol": -2.253, "mmff94_error_kJmol": -7.395, "openff_sage_2_2_error_kJmol": -21.536, "gaff2_error_kJmol": -16.149, "flux_pct_error": -2.7, "mmff94_pct_error": -8.7, "openff_sage_2_2_pct_error": -25.3, "gaff2_pct_error": -19.0, "source": "NMR/IR" }, { "name": "Dimethylformamide \u03c9", "smiles": "CN(C)C=O", "experimental_barrier_kJmol": 88.0, "flux_kJmol": 87.94, "mmff94_kJmol": 82.115, "openff_sage_2_2_kJmol": 67.282, "gaff2_kJmol": 73.029, "flux_error_kJmol": -0.06, "mmff94_error_kJmol": -5.885, "openff_sage_2_2_error_kJmol": -20.718, "gaff2_error_kJmol": -14.971, "flux_pct_error": -0.1, "mmff94_pct_error": -6.7, "openff_sage_2_2_pct_error": -23.5, "gaff2_pct_error": -17.0, "source": "NMR/IR" }, { "name": "Acetamide \u03c9", "smiles": "CC(N)=O", "experimental_barrier_kJmol": 80.0, "flux_kJmol": 78.852, "mmff94_kJmol": 86.804, "openff_sage_2_2_kJmol": 55.311, "gaff2_kJmol": 74.989, "flux_error_kJmol": -1.148, "mmff94_error_kJmol": 6.804, "openff_sage_2_2_error_kJmol": -24.689, "gaff2_error_kJmol": -5.011, "flux_pct_error": -1.4, "mmff94_pct_error": 8.5, "openff_sage_2_2_pct_error": -30.9, "gaff2_pct_error": -6.3, "source": "NMR/IR" }, { "name": "Methyl vinyl ether", "smiles": "COC=C", "experimental_barrier_kJmol": 7.0, "flux_kJmol": 6.609, "mmff94_kJmol": 27.618, "openff_sage_2_2_kJmol": 22.732, "gaff2_kJmol": 30.73, "flux_error_kJmol": -0.391, "mmff94_error_kJmol": 20.618, "openff_sage_2_2_error_kJmol": 15.732, "gaff2_error_kJmol": 23.73, "flux_pct_error": -5.6, "mmff94_pct_error": 294.5, "openff_sage_2_2_pct_error": 224.7, "gaff2_pct_error": 339.0, "source": "MW spectro" }, { "name": "Methyl vinyl sulfide", "smiles": "CSC=C", "experimental_barrier_kJmol": 5.5, "flux_kJmol": 5.538, "mmff94_kJmol": 14.835, "openff_sage_2_2_kJmol": 6.273, "gaff2_kJmol": 18.81, "flux_error_kJmol": 0.038, "mmff94_error_kJmol": 9.335, "openff_sage_2_2_error_kJmol": 0.773, "gaff2_error_kJmol": 13.31, "flux_pct_error": 0.7, "mmff94_pct_error": 169.7, "openff_sage_2_2_pct_error": 14.1, "gaff2_pct_error": 242.0, "source": "lit" }, { "name": "Vinyl alcohol", "smiles": "OC=C", "experimental_barrier_kJmol": 6.0, "flux_kJmol": 6.03, "mmff94_kJmol": 22.826, "openff_sage_2_2_kJmol": 20.047, "gaff2_kJmol": 22.924, "flux_error_kJmol": 0.03, "mmff94_error_kJmol": 16.826, "openff_sage_2_2_error_kJmol": 14.047, "gaff2_error_kJmol": 16.924, "flux_pct_error": 0.5, "mmff94_pct_error": 280.4, "openff_sage_2_2_pct_error": 234.1, "gaff2_pct_error": 282.1, "source": "lit" }, { "name": "Methyl formate", "smiles": "COC=O", "experimental_barrier_kJmol": 44.0, "flux_kJmol": 43.068, "mmff94_kJmol": 58.442, "openff_sage_2_2_kJmol": 39.702, "gaff2_kJmol": 55.509, "flux_error_kJmol": -0.932, "mmff94_error_kJmol": 14.442, "openff_sage_2_2_error_kJmol": -4.298, "gaff2_error_kJmol": 11.509, "flux_pct_error": -2.1, "mmff94_pct_error": 32.8, "openff_sage_2_2_pct_error": -9.8, "gaff2_pct_error": 26.2, "source": "lit" }, { "name": "Methyl acetate", "smiles": "COC(C)=O", "experimental_barrier_kJmol": 46.0, "flux_kJmol": 43.068, "mmff94_kJmol": 55.817, "openff_sage_2_2_kJmol": 40.445, "gaff2_kJmol": 54.843, "flux_error_kJmol": -2.932, "mmff94_error_kJmol": 9.817, "openff_sage_2_2_error_kJmol": -5.555, "gaff2_error_kJmol": 8.843, "flux_pct_error": -6.4, "mmff94_pct_error": 21.3, "openff_sage_2_2_pct_error": -12.1, "gaff2_pct_error": 19.2, "source": "lit" }, { "name": "Phenol (O-H rot)", "smiles": "Oc1ccccc1", "experimental_barrier_kJmol": 14.6, "flux_kJmol": 15.321, "mmff94_kJmol": 16.31, "openff_sage_2_2_kJmol": 13.664, "gaff2_kJmol": 10.85, "flux_error_kJmol": 0.721, "mmff94_error_kJmol": 1.71, "openff_sage_2_2_error_kJmol": -0.936, "gaff2_error_kJmol": -3.75, "flux_pct_error": 4.9, "mmff94_pct_error": 11.7, "openff_sage_2_2_pct_error": -6.4, "gaff2_pct_error": -25.7, "source": "MW spectro" }, { "name": "Anisole", "smiles": "COc1ccccc1", "experimental_barrier_kJmol": 10.0, "flux_kJmol": 10.114, "mmff94_kJmol": 9.679, "openff_sage_2_2_kJmol": 9.263, "gaff2_kJmol": 16.158, "flux_error_kJmol": 0.114, "mmff94_error_kJmol": -0.321, "openff_sage_2_2_error_kJmol": -0.737, "gaff2_error_kJmol": 6.158, "flux_pct_error": 1.1, "mmff94_pct_error": -3.2, "openff_sage_2_2_pct_error": -7.4, "gaff2_pct_error": 61.6, "source": "lit" }, { "name": "Aniline (NH2 rot)", "smiles": "Nc1ccccc1", "experimental_barrier_kJmol": 5.5, "flux_kJmol": 6.355, "mmff94_kJmol": 30.777, "openff_sage_2_2_kJmol": 36.767, "gaff2_kJmol": 26.804, "flux_error_kJmol": 0.855, "mmff94_error_kJmol": 25.277, "openff_sage_2_2_error_kJmol": 31.267, "gaff2_error_kJmol": 21.304, "flux_pct_error": 15.5, "mmff94_pct_error": 459.6, "openff_sage_2_2_pct_error": 568.5, "gaff2_pct_error": 387.3, "source": "lit" }, { "name": "Benzaldehyde", "smiles": "O=Cc1ccccc1", "experimental_barrier_kJmol": 28.0, "flux_kJmol": 27.935, "mmff94_kJmol": 33.329, "openff_sage_2_2_kJmol": 33.537, "gaff2_kJmol": 25.8, "flux_error_kJmol": -0.065, "mmff94_error_kJmol": 5.329, "openff_sage_2_2_error_kJmol": 5.537, "gaff2_error_kJmol": -2.2, "flux_pct_error": -0.2, "mmff94_pct_error": 19.0, "openff_sage_2_2_pct_error": 19.8, "gaff2_pct_error": -7.9, "source": "MW spectro" }, { "name": "Acetophenone", "smiles": "CC(=O)c1ccccc1", "experimental_barrier_kJmol": 24.0, "flux_kJmol": 26.192, "mmff94_kJmol": 7.459, "openff_sage_2_2_kJmol": 7.667, "gaff2_kJmol": 6.849, "flux_error_kJmol": 2.192, "mmff94_error_kJmol": -16.541, "openff_sage_2_2_error_kJmol": -16.333, "gaff2_error_kJmol": -17.151, "flux_pct_error": 9.1, "mmff94_pct_error": -68.9, "openff_sage_2_2_pct_error": -68.1, "gaff2_pct_error": -71.5, "source": "lit" }, { "name": "Nitrobenzene", "smiles": "O=[N+]([O-])c1ccccc1", "experimental_barrier_kJmol": 15.0, "flux_kJmol": 16.731, "mmff94_kJmol": 13.833, "openff_sage_2_2_kJmol": 24.656, "gaff2_kJmol": 17.073, "flux_error_kJmol": 1.731, "mmff94_error_kJmol": -1.167, "openff_sage_2_2_error_kJmol": 9.656, "gaff2_error_kJmol": 2.073, "flux_pct_error": 11.5, "mmff94_pct_error": -7.8, "openff_sage_2_2_pct_error": 64.4, "gaff2_pct_error": 13.8, "source": "lit" }, { "name": "2,3-Dimethylbutane", "smiles": "CC(C)C(C)C", "experimental_barrier_kJmol": 18.0, "flux_kJmol": 16.24, "mmff94_kJmol": 29.189, "openff_sage_2_2_kJmol": 32.148, "gaff2_kJmol": 23.992, "flux_error_kJmol": -1.76, "mmff94_error_kJmol": 11.189, "openff_sage_2_2_error_kJmol": 14.148, "gaff2_error_kJmol": 5.992, "flux_pct_error": -9.8, "mmff94_pct_error": 62.2, "openff_sage_2_2_pct_error": 78.6, "gaff2_pct_error": 33.3, "source": "lit" }, { "name": "3,3-Dimethylpentane", "smiles": "CCC(C)(C)CC", "experimental_barrier_kJmol": 20.0, "flux_kJmol": 16.24, "mmff94_kJmol": 56.617, "openff_sage_2_2_kJmol": 37.322, "gaff2_kJmol": 27.018, "flux_error_kJmol": -3.76, "mmff94_error_kJmol": 36.617, "openff_sage_2_2_error_kJmol": 17.322, "gaff2_error_kJmol": 7.018, "flux_pct_error": -18.8, "mmff94_pct_error": 183.1, "openff_sage_2_2_pct_error": 86.6, "gaff2_pct_error": 35.1, "source": "lit" }, { "name": "Methyl ethyl ether", "smiles": "CCOC", "experimental_barrier_kJmol": 12.6, "flux_kJmol": 13.239, "mmff94_kJmol": 77.259, "openff_sage_2_2_kJmol": 22.905, "gaff2_kJmol": 27.372, "flux_error_kJmol": 0.639, "mmff94_error_kJmol": 64.659, "openff_sage_2_2_error_kJmol": 10.305, "gaff2_error_kJmol": 14.772, "flux_pct_error": 5.1, "mmff94_pct_error": 513.2, "openff_sage_2_2_pct_error": 81.8, "gaff2_pct_error": 117.2, "source": "lit" }, { "name": "Diethyl ether", "smiles": "CCOCC", "experimental_barrier_kJmol": 13.0, "flux_kJmol": 13.239, "mmff94_kJmol": 46.708, "openff_sage_2_2_kJmol": 21.673, "gaff2_kJmol": 32.434, "flux_error_kJmol": 0.239, "mmff94_error_kJmol": 33.708, "openff_sage_2_2_error_kJmol": 8.673, "gaff2_error_kJmol": 19.434, "flux_pct_error": 1.8, "mmff94_pct_error": 259.3, "openff_sage_2_2_pct_error": 66.7, "gaff2_pct_error": 149.5, "source": "lit" }, { "name": "Acetaldehyde methyl", "smiles": "CC=O", "experimental_barrier_kJmol": 5.0, "flux_kJmol": 5.413, "mmff94_kJmol": 8.47, "openff_sage_2_2_kJmol": 1.038, "gaff2_kJmol": 0.823, "flux_error_kJmol": 0.413, "mmff94_error_kJmol": 3.47, "openff_sage_2_2_error_kJmol": -3.962, "gaff2_error_kJmol": -4.177, "flux_pct_error": 8.3, "mmff94_pct_error": 69.4, "openff_sage_2_2_pct_error": -79.2, "gaff2_pct_error": -83.5, "source": "MW spectro" }, { "name": "Propionaldehyde", "smiles": "CCC=O", "experimental_barrier_kJmol": 10.0, "flux_kJmol": 8.764, "mmff94_kJmol": 8.7, "openff_sage_2_2_kJmol": 5.034, "gaff2_kJmol": 5.658, "flux_error_kJmol": -1.236, "mmff94_error_kJmol": -1.3, "openff_sage_2_2_error_kJmol": -4.966, "gaff2_error_kJmol": -4.342, "flux_pct_error": -12.4, "mmff94_pct_error": -13.0, "openff_sage_2_2_pct_error": -49.7, "gaff2_pct_error": -43.4, "source": "lit" }, { "name": "Nitroethane", "smiles": "CC[N+](=O)[O-]", "experimental_barrier_kJmol": 10.0, "flux_kJmol": 11.6, "mmff94_kJmol": 9.764, "openff_sage_2_2_kJmol": 7.523, "gaff2_kJmol": 4.808, "flux_error_kJmol": 1.6, "mmff94_error_kJmol": -0.236, "openff_sage_2_2_error_kJmol": -2.477, "gaff2_error_kJmol": -5.192, "flux_pct_error": 16.0, "mmff94_pct_error": -2.4, "openff_sage_2_2_pct_error": -24.8, "gaff2_pct_error": -51.9, "source": "lit" }, { "name": "Fluoroethane", "smiles": "CCF", "experimental_barrier_kJmol": 14.0, "flux_kJmol": 13.147, "mmff94_kJmol": 13.466, "openff_sage_2_2_kJmol": 15.235, "gaff2_kJmol": 14.541, "flux_error_kJmol": -0.853, "mmff94_error_kJmol": -0.534, "openff_sage_2_2_error_kJmol": 1.235, "gaff2_error_kJmol": 0.541, "flux_pct_error": -6.1, "mmff94_pct_error": -3.8, "openff_sage_2_2_pct_error": 8.8, "gaff2_pct_error": 3.9, "source": "MW spectro" }, { "name": "Chloroethane", "smiles": "CCCl", "experimental_barrier_kJmol": 15.5, "flux_kJmol": 14.693, "mmff94_kJmol": 16.92, "openff_sage_2_2_kJmol": 18.68, "gaff2_kJmol": 14.74, "flux_error_kJmol": -0.807, "mmff94_error_kJmol": 1.42, "openff_sage_2_2_error_kJmol": 3.18, "gaff2_error_kJmol": -0.76, "flux_pct_error": -5.2, "mmff94_pct_error": 9.2, "openff_sage_2_2_pct_error": 20.5, "gaff2_pct_error": -4.9, "source": "lit" }, { "name": "1,2-Difluoroethane", "smiles": "FCCF", "experimental_barrier_kJmol": 12.5, "flux_kJmol": 13.147, "mmff94_kJmol": 34.864, "openff_sage_2_2_kJmol": 21.189, "gaff2_kJmol": 20.755, "flux_error_kJmol": 0.647, "mmff94_error_kJmol": 22.364, "openff_sage_2_2_error_kJmol": 8.689, "gaff2_error_kJmol": 8.255, "flux_pct_error": 5.2, "mmff94_pct_error": 178.9, "openff_sage_2_2_pct_error": 69.5, "gaff2_pct_error": 66.0, "source": "lit" }, { "name": "1,2-Dichloroethane", "smiles": "ClCCCl", "experimental_barrier_kJmol": 13.0, "flux_kJmol": 14.693, "mmff94_kJmol": 50.391, "openff_sage_2_2_kJmol": 35.366, "gaff2_kJmol": 29.048, "flux_error_kJmol": 1.693, "mmff94_error_kJmol": 37.391, "openff_sage_2_2_error_kJmol": 22.366, "gaff2_error_kJmol": 16.048, "flux_pct_error": 13.0, "mmff94_pct_error": 287.6, "openff_sage_2_2_pct_error": 172.0, "gaff2_pct_error": 123.4, "source": "lit" }, { "name": "N-Acetylglycine", "smiles": "CC(=O)NCC(=O)O", "experimental_barrier_kJmol": 80.0, "flux_kJmol": 82.747, "mmff94_kJmol": 76.923, "openff_sage_2_2_kJmol": 58.438, "gaff2_kJmol": 81.505, "flux_error_kJmol": 2.747, "mmff94_error_kJmol": -3.077, "openff_sage_2_2_error_kJmol": -21.562, "gaff2_error_kJmol": 1.505, "flux_pct_error": 3.4, "mmff94_pct_error": -3.8, "openff_sage_2_2_pct_error": -27.0, "gaff2_pct_error": 1.9, "source": "lit" }, { "name": "Methyl acrylate", "smiles": "C=CC(=O)OC", "experimental_barrier_kJmol": 33.0, "flux_kJmol": 34.468, "mmff94_kJmol": 25.429, "openff_sage_2_2_kJmol": 37.772, "gaff2_kJmol": 69.759, "flux_error_kJmol": 1.468, "mmff94_error_kJmol": -7.571, "openff_sage_2_2_error_kJmol": 4.772, "gaff2_error_kJmol": 36.759, "flux_pct_error": 4.4, "mmff94_pct_error": -22.9, "openff_sage_2_2_pct_error": 14.5, "gaff2_pct_error": 111.4, "source": "lit" }, { "name": "Methyl methacrylate", "smiles": "CC(=C)C(=O)OC", "experimental_barrier_kJmol": 32.0, "flux_kJmol": 34.468, "mmff94_kJmol": 16.514, "openff_sage_2_2_kJmol": 33.23, "gaff2_kJmol": 63.992, "flux_error_kJmol": 2.468, "mmff94_error_kJmol": -15.486, "openff_sage_2_2_error_kJmol": 1.23, "gaff2_error_kJmol": 31.992, "flux_pct_error": 7.7, "mmff94_pct_error": -48.4, "openff_sage_2_2_pct_error": 3.8, "gaff2_pct_error": 100.0, "source": "lit" }, { "name": "1,3-Cyclohexadiene", "smiles": "C1=CCCC=C1", "experimental_barrier_kJmol": 15.0, "flux_kJmol": 14.868, "mmff94_kJmol": null, "openff_sage_2_2_kJmol": null, "gaff2_kJmol": null, "flux_error_kJmol": -0.132, "mmff94_error_kJmol": null, "openff_sage_2_2_error_kJmol": null, "gaff2_error_kJmol": null, "flux_pct_error": -0.9, "mmff94_pct_error": null, "openff_sage_2_2_pct_error": null, "gaff2_pct_error": null, "source": "lit" }, { "name": "3-Methylpentane", "smiles": "CCC(C)CC", "experimental_barrier_kJmol": 15.5, "flux_kJmol": 14.693, "mmff94_kJmol": 21.65, "openff_sage_2_2_kJmol": 34.163, "gaff2_kJmol": 23.402, "flux_error_kJmol": -0.807, "mmff94_error_kJmol": 6.15, "openff_sage_2_2_error_kJmol": 18.663, "gaff2_error_kJmol": 7.902, "flux_pct_error": -5.2, "mmff94_pct_error": 39.7, "openff_sage_2_2_pct_error": 120.4, "gaff2_pct_error": 51.0, "source": "lit" }, { "name": "2,3-Dimethylpentane", "smiles": "CCC(C)C(C)C", "experimental_barrier_kJmol": 17.5, "flux_kJmol": 16.24, "mmff94_kJmol": 111.866, "openff_sage_2_2_kJmol": 33.619, "gaff2_kJmol": 25.083, "flux_error_kJmol": -1.26, "mmff94_error_kJmol": 94.366, "openff_sage_2_2_error_kJmol": 16.119, "gaff2_error_kJmol": 7.583, "flux_pct_error": -7.2, "mmff94_pct_error": 539.2, "openff_sage_2_2_pct_error": 92.1, "gaff2_pct_error": 43.3, "source": "lit" }, { "name": "2,4-Dimethylpentane", "smiles": "CC(C)CC(C)C", "experimental_barrier_kJmol": 15.0, "flux_kJmol": 14.693, "mmff94_kJmol": 80.298, "openff_sage_2_2_kJmol": 33.94, "gaff2_kJmol": 26.363, "flux_error_kJmol": -0.307, "mmff94_error_kJmol": 65.298, "openff_sage_2_2_error_kJmol": 18.94, "gaff2_error_kJmol": 11.363, "flux_pct_error": -2.0, "mmff94_pct_error": 435.3, "openff_sage_2_2_pct_error": 126.3, "gaff2_pct_error": 75.8, "source": "lit" }, { "name": "Cyclopropyl-methyl", "smiles": "CC1CC1", "experimental_barrier_kJmol": 13.0, "flux_kJmol": 13.147, "mmff94_kJmol": 5.863, "openff_sage_2_2_kJmol": 5.428, "gaff2_kJmol": 4.564, "flux_error_kJmol": 0.147, "mmff94_error_kJmol": -7.137, "openff_sage_2_2_error_kJmol": -7.572, "gaff2_error_kJmol": -8.436, "flux_pct_error": 1.1, "mmff94_pct_error": -54.9, "openff_sage_2_2_pct_error": -58.2, "gaff2_pct_error": -64.9, "source": "lit" }, { "name": "Methyl ethanoate methyl rot", "smiles": "COC(C)=O", "experimental_barrier_kJmol": 5.0, "flux_kJmol": 5.413, "mmff94_kJmol": 55.817, "openff_sage_2_2_kJmol": 40.445, "gaff2_kJmol": 54.843, "flux_error_kJmol": 0.413, "mmff94_error_kJmol": 50.817, "openff_sage_2_2_error_kJmol": 35.445, "gaff2_error_kJmol": 49.843, "flux_pct_error": 8.3, "mmff94_pct_error": 1016.3, "openff_sage_2_2_pct_error": 708.9, "gaff2_pct_error": 996.9, "source": "lit" }, { "name": "Ethanethiol", "smiles": "CCS", "experimental_barrier_kJmol": 5.5, "flux_kJmol": 6.064, "mmff94_kJmol": 17.485, "openff_sage_2_2_kJmol": 16.956, "gaff2_kJmol": 12.935, "flux_error_kJmol": 0.564, "mmff94_error_kJmol": 11.985, "openff_sage_2_2_error_kJmol": 11.456, "gaff2_error_kJmol": 7.435, "flux_pct_error": 10.3, "mmff94_pct_error": 217.9, "openff_sage_2_2_pct_error": 208.3, "gaff2_pct_error": 135.2, "source": "lit" }, { "name": "Methylphosphine", "smiles": "CP", "experimental_barrier_kJmol": 8.0, "flux_kJmol": 8.767, "mmff94_kJmol": 9.787, "openff_sage_2_2_kJmol": 5.554, "gaff2_kJmol": 5.454, "flux_error_kJmol": 0.767, "mmff94_error_kJmol": 1.787, "openff_sage_2_2_error_kJmol": -2.446, "gaff2_error_kJmol": -2.546, "flux_pct_error": 9.6, "mmff94_pct_error": 22.3, "openff_sage_2_2_pct_error": -30.6, "gaff2_pct_error": -31.8, "source": "lit" }, { "name": "Bromoethane", "smiles": "CCBr", "experimental_barrier_kJmol": 15.0, "flux_kJmol": 14.693, "mmff94_kJmol": 16.133, "openff_sage_2_2_kJmol": 16.297, "gaff2_kJmol": 14.447, "flux_error_kJmol": -0.307, "mmff94_error_kJmol": 1.133, "openff_sage_2_2_error_kJmol": 1.297, "gaff2_error_kJmol": -0.553, "flux_pct_error": -2.0, "mmff94_pct_error": 7.6, "openff_sage_2_2_pct_error": 8.6, "gaff2_pct_error": -3.7, "source": "lit" }, { "name": "Iodoethane", "smiles": "CCI", "experimental_barrier_kJmol": 14.4, "flux_kJmol": 14.693, "mmff94_kJmol": 16.636, "openff_sage_2_2_kJmol": 17.767, "gaff2_kJmol": 14.174, "flux_error_kJmol": 0.293, "mmff94_error_kJmol": 2.236, "openff_sage_2_2_error_kJmol": 3.367, "gaff2_error_kJmol": -0.226, "flux_pct_error": 2.0, "mmff94_pct_error": 15.5, "openff_sage_2_2_pct_error": 23.4, "gaff2_pct_error": -1.6, "source": "lit" }, { "name": "1,1,1-Trichloroethane", "smiles": "CC(Cl)(Cl)Cl", "experimental_barrier_kJmol": 22.0, "flux_kJmol": 20.88, "mmff94_kJmol": 25.398, "openff_sage_2_2_kJmol": 20.475, "gaff2_kJmol": 20.447, "flux_error_kJmol": -1.12, "mmff94_error_kJmol": 3.398, "openff_sage_2_2_error_kJmol": -1.525, "gaff2_error_kJmol": -1.553, "flux_pct_error": -5.1, "mmff94_pct_error": 15.4, "openff_sage_2_2_pct_error": -6.9, "gaff2_pct_error": -7.1, "source": "lit" }, { "name": "Methyl t-butyl ether (MTBE)", "smiles": "COC(C)(C)C", "experimental_barrier_kJmol": 10.0, "flux_kJmol": 11.681, "mmff94_kJmol": 23.318, "openff_sage_2_2_kJmol": 13.423, "gaff2_kJmol": 7.291, "flux_error_kJmol": 1.681, "mmff94_error_kJmol": 13.318, "openff_sage_2_2_error_kJmol": 3.423, "gaff2_error_kJmol": -2.709, "flux_pct_error": 16.8, "mmff94_pct_error": 133.2, "openff_sage_2_2_pct_error": 34.2, "gaff2_pct_error": -27.1, "source": "lit" }, { "name": "Dimethoxymethane", "smiles": "COCOC", "experimental_barrier_kJmol": 11.5, "flux_kJmol": 11.681, "mmff94_kJmol": 294.377, "openff_sage_2_2_kJmol": 26.736, "gaff2_kJmol": 28.695, "flux_error_kJmol": 0.181, "mmff94_error_kJmol": 282.877, "openff_sage_2_2_error_kJmol": 15.236, "gaff2_error_kJmol": 17.195, "flux_pct_error": 1.6, "mmff94_pct_error": 2459.8, "openff_sage_2_2_pct_error": 132.5, "gaff2_pct_error": 149.5, "source": "lit" }, { "name": "Tetrahydrofuran (ring CH3 rot)", "smiles": "CC1CCCO1", "experimental_barrier_kJmol": 11.0, "flux_kJmol": 11.6, "mmff94_kJmol": 15.547, "openff_sage_2_2_kJmol": 14.238, "gaff2_kJmol": 8.908, "flux_error_kJmol": 0.6, "mmff94_error_kJmol": 4.547, "openff_sage_2_2_error_kJmol": 3.238, "gaff2_error_kJmol": -2.092, "flux_pct_error": 5.5, "mmff94_pct_error": 41.3, "openff_sage_2_2_pct_error": 29.4, "gaff2_pct_error": -19.0, "source": "lit" }, { "name": "Propene methyl rotation", "smiles": "CC=C", "experimental_barrier_kJmol": 8.3, "flux_kJmol": 5.413, "mmff94_kJmol": 8.185, "openff_sage_2_2_kJmol": 10.696, "gaff2_kJmol": 8.516, "flux_error_kJmol": -2.887, "mmff94_error_kJmol": -0.115, "openff_sage_2_2_error_kJmol": 2.396, "gaff2_error_kJmol": 0.216, "flux_pct_error": -34.8, "mmff94_pct_error": -1.4, "openff_sage_2_2_pct_error": 28.9, "gaff2_pct_error": 2.6, "source": "MW spectro" }, { "name": "1-Butene methyl rotation", "smiles": "CCC=C", "experimental_barrier_kJmol": 8.5, "flux_kJmol": 7.733, "mmff94_kJmol": 11.533, "openff_sage_2_2_kJmol": 9.79, "gaff2_kJmol": 13.988, "flux_error_kJmol": -0.767, "mmff94_error_kJmol": 3.033, "openff_sage_2_2_error_kJmol": 1.29, "gaff2_error_kJmol": 5.488, "flux_pct_error": -9.0, "mmff94_pct_error": 35.7, "openff_sage_2_2_pct_error": 15.2, "gaff2_pct_error": 64.6, "source": "lit" }, { "name": "2-Methyl-1-propene", "smiles": "CC(C)=C", "experimental_barrier_kJmol": 10.0, "flux_kJmol": 10.827, "mmff94_kJmol": 9.235, "openff_sage_2_2_kJmol": 11.022, "gaff2_kJmol": 9.112, "flux_error_kJmol": 0.827, "mmff94_error_kJmol": -0.765, "openff_sage_2_2_error_kJmol": 1.022, "gaff2_error_kJmol": -0.888, "flux_pct_error": 8.3, "mmff94_pct_error": -7.7, "openff_sage_2_2_pct_error": 10.2, "gaff2_pct_error": -8.9, "source": "lit" }, { "name": "Acetic acid methyl rot", "smiles": "CC(O)=O", "experimental_barrier_kJmol": 2.0, "flux_kJmol": 1.761, "mmff94_kJmol": 1.732, "openff_sage_2_2_kJmol": 0.396, "gaff2_kJmol": 1.661, "flux_error_kJmol": -0.239, "mmff94_error_kJmol": -0.268, "openff_sage_2_2_error_kJmol": -1.604, "gaff2_error_kJmol": -0.339, "flux_pct_error": -12.0, "mmff94_pct_error": -13.4, "openff_sage_2_2_pct_error": -80.2, "gaff2_pct_error": -17.0, "source": "MW spectro" }, { "name": "Formic acid syn/anti", "smiles": "OC=O", "experimental_barrier_kJmol": 46.0, "flux_kJmol": 43.068, "mmff94_kJmol": 58.145, "openff_sage_2_2_kJmol": 70.089, "gaff2_kJmol": 54.227, "flux_error_kJmol": -2.932, "mmff94_error_kJmol": 12.145, "openff_sage_2_2_error_kJmol": 24.089, "gaff2_error_kJmol": 8.227, "flux_pct_error": -6.4, "mmff94_pct_error": 26.4, "openff_sage_2_2_pct_error": 52.4, "gaff2_pct_error": 17.9, "source": "MW spectro" }, { "name": "Butanone (MEK) methyl rot", "smiles": "CCC(C)=O", "experimental_barrier_kJmol": 4.5, "flux_kJmol": 5.413, "mmff94_kJmol": 10.176, "openff_sage_2_2_kJmol": 10.824, "gaff2_kJmol": 9.933, "flux_error_kJmol": 0.913, "mmff94_error_kJmol": 5.676, "openff_sage_2_2_error_kJmol": 6.324, "gaff2_error_kJmol": 5.433, "flux_pct_error": 20.3, "mmff94_pct_error": 126.1, "openff_sage_2_2_pct_error": 140.5, "gaff2_pct_error": 120.7, "source": "lit" }, { "name": "N-Methylethylamine", "smiles": "CCNC", "experimental_barrier_kJmol": 13.0, "flux_kJmol": 12.795, "mmff94_kJmol": 27.66, "openff_sage_2_2_kJmol": 27.246, "gaff2_kJmol": 23.271, "flux_error_kJmol": -0.205, "mmff94_error_kJmol": 14.66, "openff_sage_2_2_error_kJmol": 14.246, "gaff2_error_kJmol": 10.271, "flux_pct_error": -1.6, "mmff94_pct_error": 112.8, "openff_sage_2_2_pct_error": 109.6, "gaff2_pct_error": 79.0, "source": "lit" }, { "name": "o-Xylene methyl rotation", "smiles": "Cc1ccccc1C", "experimental_barrier_kJmol": 2.0, "flux_kJmol": 1.98, "mmff94_kJmol": 2.975, "openff_sage_2_2_kJmol": 3.727, "gaff2_kJmol": 3.233, "flux_error_kJmol": -0.02, "mmff94_error_kJmol": 0.975, "openff_sage_2_2_error_kJmol": 1.727, "gaff2_error_kJmol": 1.233, "flux_pct_error": -1.0, "mmff94_pct_error": 48.7, "openff_sage_2_2_pct_error": 86.3, "gaff2_pct_error": 61.7, "source": "lit" }, { "name": "Pyridine 2-methyl", "smiles": "Cc1ccccn1", "experimental_barrier_kJmol": 0.5, "flux_kJmol": 0.309, "mmff94_kJmol": 3.048, "openff_sage_2_2_kJmol": 0.717, "gaff2_kJmol": 0.051, "flux_error_kJmol": -0.191, "mmff94_error_kJmol": 2.548, "openff_sage_2_2_error_kJmol": 0.217, "gaff2_error_kJmol": -0.449, "flux_pct_error": -38.2, "mmff94_pct_error": 509.5, "openff_sage_2_2_pct_error": 43.5, "gaff2_pct_error": -89.8, "source": "lit" }, { "name": "Methyl propanoate", "smiles": "CCC(=O)OC", "experimental_barrier_kJmol": 44.0, "flux_kJmol": 43.068, "mmff94_kJmol": 7.609, "openff_sage_2_2_kJmol": 7.845, "gaff2_kJmol": 10.253, "flux_error_kJmol": -0.932, "mmff94_error_kJmol": -36.391, "openff_sage_2_2_error_kJmol": -36.155, "gaff2_error_kJmol": -33.747, "flux_pct_error": -2.1, "mmff94_pct_error": -82.7, "openff_sage_2_2_pct_error": -82.2, "gaff2_pct_error": -76.7, "source": "lit" }, { "name": "Ethyl acetate", "smiles": "CCOC(C)=O", "experimental_barrier_kJmol": 45.0, "flux_kJmol": 43.068, "mmff94_kJmol": 54.43, "openff_sage_2_2_kJmol": 42.322, "gaff2_kJmol": 59.288, "flux_error_kJmol": -1.932, "mmff94_error_kJmol": 9.43, "openff_sage_2_2_error_kJmol": -2.678, "gaff2_error_kJmol": 14.288, "flux_pct_error": -4.3, "mmff94_pct_error": 21.0, "openff_sage_2_2_pct_error": -6.0, "gaff2_pct_error": 31.8, "source": "lit" }, { "name": "N,N-Dimethylacetamide \u03c9", "smiles": "CC(=O)N(C)C", "experimental_barrier_kJmol": 80.0, "flux_kJmol": 78.852, "mmff94_kJmol": 63.165, "openff_sage_2_2_kJmol": 57.404, "gaff2_kJmol": 36.025, "flux_error_kJmol": -1.148, "mmff94_error_kJmol": -16.835, "openff_sage_2_2_error_kJmol": -22.596, "gaff2_error_kJmol": -43.975, "flux_pct_error": -1.4, "mmff94_pct_error": -21.0, "openff_sage_2_2_pct_error": -28.2, "gaff2_pct_error": -55.0, "source": "NMR/IR" }, { "name": "Propanamide \u03c9", "smiles": "CCC(N)=O", "experimental_barrier_kJmol": 78.0, "flux_kJmol": 78.852, "mmff94_kJmol": 89.805, "openff_sage_2_2_kJmol": 55.347, "gaff2_kJmol": 74.247, "flux_error_kJmol": 0.852, "mmff94_error_kJmol": 11.805, "openff_sage_2_2_error_kJmol": -22.653, "gaff2_error_kJmol": -3.753, "flux_pct_error": 1.1, "mmff94_pct_error": 15.1, "openff_sage_2_2_pct_error": -29.0, "gaff2_pct_error": -4.8, "source": "NMR/IR" }, { "name": "2-Methacrylaldehyde", "smiles": "CC(=C)C=O", "experimental_barrier_kJmol": 29.0, "flux_kJmol": 27.935, "mmff94_kJmol": 34.771, "openff_sage_2_2_kJmol": 32.783, "gaff2_kJmol": 72.739, "flux_error_kJmol": -1.065, "mmff94_error_kJmol": 5.771, "openff_sage_2_2_error_kJmol": 3.783, "gaff2_error_kJmol": 43.739, "flux_pct_error": -3.7, "mmff94_pct_error": 19.9, "openff_sage_2_2_pct_error": 13.0, "gaff2_pct_error": 150.8, "source": "lit" }, { "name": "Methyl crotonate", "smiles": "C/C=C/C(=O)OC", "experimental_barrier_kJmol": 33.0, "flux_kJmol": 34.468, "mmff94_kJmol": 24.9, "openff_sage_2_2_kJmol": 37.755, "gaff2_kJmol": 70.429, "flux_error_kJmol": 1.468, "mmff94_error_kJmol": -8.1, "openff_sage_2_2_error_kJmol": 4.755, "gaff2_error_kJmol": 37.429, "flux_pct_error": 4.4, "mmff94_pct_error": -24.5, "openff_sage_2_2_pct_error": 14.4, "gaff2_pct_error": 113.4, "source": "lit" }, { "name": "2-Furancarboxaldehyde", "smiles": "O=Cc1ccco1", "experimental_barrier_kJmol": 37.0, "flux_kJmol": 34.468, "mmff94_kJmol": 47.619, "openff_sage_2_2_kJmol": 36.932, "gaff2_kJmol": 101.608, "flux_error_kJmol": -2.532, "mmff94_error_kJmol": 10.619, "openff_sage_2_2_error_kJmol": -0.068, "gaff2_error_kJmol": 64.608, "flux_pct_error": -6.8, "mmff94_pct_error": 28.7, "openff_sage_2_2_pct_error": -0.2, "gaff2_pct_error": 174.6, "source": "lit" }, { "name": "2-Pyridinecarboxaldehyde", "smiles": "O=Cc1ccccn1", "experimental_barrier_kJmol": 29.0, "flux_kJmol": 27.935, "mmff94_kJmol": 51.184, "openff_sage_2_2_kJmol": 44.769, "gaff2_kJmol": 42.883, "flux_error_kJmol": -1.065, "mmff94_error_kJmol": 22.184, "openff_sage_2_2_error_kJmol": 15.769, "gaff2_error_kJmol": 13.883, "flux_pct_error": -3.7, "mmff94_pct_error": 76.5, "openff_sage_2_2_pct_error": 54.4, "gaff2_pct_error": 47.9, "source": "lit" }, { "name": "Ethylene glycol C-C", "smiles": "OCCO", "experimental_barrier_kJmol": 11.0, "flux_kJmol": 11.6, "mmff94_kJmol": 33.098, "openff_sage_2_2_kJmol": 24.617, "gaff2_kJmol": 26.602, "flux_error_kJmol": 0.6, "mmff94_error_kJmol": 22.098, "openff_sage_2_2_error_kJmol": 13.617, "gaff2_error_kJmol": 15.602, "flux_pct_error": 5.5, "mmff94_pct_error": 200.9, "openff_sage_2_2_pct_error": 123.8, "gaff2_pct_error": 141.8, "source": "lit" }, { "name": "N,N-Dimethylaniline", "smiles": "CN(C)c1ccccc1", "experimental_barrier_kJmol": 7.0, "flux_kJmol": 6.648, "mmff94_kJmol": 16.761, "openff_sage_2_2_kJmol": 14.428, "gaff2_kJmol": 5.438, "flux_error_kJmol": -0.352, "mmff94_error_kJmol": 9.761, "openff_sage_2_2_error_kJmol": 7.428, "gaff2_error_kJmol": -1.562, "flux_pct_error": -5.0, "mmff94_pct_error": 139.4, "openff_sage_2_2_pct_error": 106.1, "gaff2_pct_error": -22.3, "source": "lit" } ] }