All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| BHLYP | BHLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 604.66 | -2.3551 | 605.66 | -1.3617 |
| 2 | 394.91 | -16.0601 | 395.41 | -15.5567 |
| 3 | 445.88 | -25.0938 | 446.23 | -24.7426 |
| 4 | 700.47 | -12.6101 | 701.37 | -11.7113 |
| 5 | 332.56 | -11.1871 | 332.66 | -11.0888 |
| 6 | 462.05 | -39.9872 | 462.40 | -39.6449 |
| 7 | 471.74 | -10.5370 | 472.16 | -10.1238 |
| 8 | 466.00 | -8.6268 | 466.40 | -8.2274 |
| 9 | 568.36 | -13.9416 | 569.00 | -13.2981 |
| 10 | 234.05 | -24.7258 | 234.11 | -24.6653 |
| 11 | 209.61 | -15.2470 | 209.64 | -15.2248 |
| 12 | 276.91 | -19.6154 | 277.01 | -19.5178 |
| 13 | 422.67 | -15.6120 | 423.09 | -15.1939 |
| 14 | 93.44 | -41.2781 | 93.60 | -41.1166 |
| 15 | 89.53 | -62.8397 | 89.86 | -62.5072 |
| 16 | 397.28 | -33.6911 | 397.68 | -33.2886 |
| 17 | 530.65 | -5.2354 | 532.15 | -3.7385 |
| 18 | 258.96 | -31.6199 | 259.01 | -31.5696 |
| 19 | 219.07 | -41.5467 | 219.22 | -41.4016 |
| 20 | 290.37 | -56.5679 | 290.80 | -56.1357 |
| 21 | 306.71 | -29.0399 | 306.86 | -28.8928 |
| 22 | 254.47 | -26.3117 | 254.70 | -26.0751 |
| 23 | 171.68 | -37.1033 | 171.89 | -36.8903 |
| 24 | 136.64 | -31.7239 | 136.98 | -31.3842 |
| 25 | 184.64 | -49.7099 | 185.45 | -48.9026 |
| 26 | 219.27 | -6.0022 | 219.76 | -5.5100 |
| 27 | 154.96 | -22.3954 | 155.15 | -22.2108 |
| 28 | 291.91 | -20.7373 | 293.41 | -19.2437 |
| 29 | 259.27 | -26.1781 | 259.57 | -25.8814 |
| 30 | 89.06 | -39.0625 | 89.22 | -38.9023 |
| 31 | 95.74 | -30.6488 | 96.08 | -30.3119 |
| 32 | 73.49 | -27.9741 | 73.67 | -27.7891 |
| 33 | 107.72 | -1.7738 | 107.72 | -1.7738 |
| 34 | 102.08 | -5.1290 | 102.08 | -5.1287 |
| 35 | 131.56 | -10.0843 | 131.56 | -10.0840 |
| 36 | 219.81 | -13.1562 | 219.82 | -13.1521 |
| 37 | 82.70 | -1.5151 | 82.71 | -1.5148 |
| 38 | 189.19 | -1.5455 | 189.23 | -1.5148 |
| 39 | 305.54 | -2.3279 | 305.60 | -2.2696 |
| 40 | 414.77 | -5.6473 | 414.85 | -5.5683 |
| 41 | 248.56 | -17.6028 | 248.64 | -17.5203 |
| 42 | 388.02 | -17.5028 | 388.18 | -17.3414 |
| 43 | 290.11 | -7.9129 | 290.13 | -7.8938 |
| 44 | 91.31 | -55.7087 | 91.31 | -55.7084 |
| 45 | 207.05 | -21.4256 | 207.05 | -21.4254 |
| 46 | 238.28 | -21.4493 | 238.28 | -21.4490 |
| 47 | 157.20 | -24.1543 | 157.20 | -24.1540 |
| 48 | 132.55 | -20.2031 | 132.55 | -20.2026 |
| 49 | 99.66 | -21.1563 | 99.66 | -21.1558 |
| 50 | 34.96 | -18.1150 | 34.97 | -18.1129 |
| 51 | 15.03 | -24.0076 | 15.04 | -24.0048 |
| 52 | 240.79 | -1.4823 | 240.91 | -1.3590 |
| 53 | 85.89 | -1.8425 | 85.89 | -1.8415 |
| 54 | 177.75 | -6.1564 | 177.78 | -6.1296 |
| 55 | 102.17 | -5.3259 | 102.18 | -5.3247 |
| 56 | 109.86 | -16.6054 | 109.87 | -16.6042 |
| 57 | 50.34 | -15.1147 | 50.34 | -15.1114 |
| 58 | 47.27 | -15.5325 | 47.27 | -15.5284 |
| 59 | 103.32 | -14.2736 | 103.32 | -14.2703 |
| 60 | 92.51 | -11.7419 | 92.51 | -11.7366 |
| 61 | 47.26 | -12.4918 | 47.27 | -12.4775 |
| 62 | 0.79 | -1.8807 | 1.02 | -1.6546 |
| 63 | 46.72 | -20.7442 | 46.72 | -20.7428 |
| 64 | 82.39 | -2.5967 | 82.39 | -2.5959 |
| 65 | 283.72 | 2.4304 | 283.84 | 2.5533 |
| 66 | 64.80 | -40.4367 | 64.80 | -40.4359 |
| 67 | 171.60 | -10.9179 | 171.60 | -10.9172 |
| 68 | 83.56 | 0.4598 | 83.56 | 0.4599 |
| 69 | 179.93 | -2.6646 | 179.93 | -2.6586 |
| 70 | 293.73 | -19.6881 | 293.81 | -19.6146 |
| 71 | 133.82 | -24.8344 | 133.89 | -24.7640 |
| 72 | 71.88 | -1.6903 | 71.88 | -1.6870 |
| 73 | 212.81 | -0.3570 | 213.00 | -0.1722 |
| 74 | 152.23 | -11.5506 | 152.23 | -11.5473 |
| 75 | 114.59 | -8.0265 | 114.61 | -8.0068 |
| 76 | 73.73 | -0.1927 | 73.73 | -0.1916 |
| 77 | 323.83 | -1.1169 | 324.34 | -0.6088 |
| 78 | 171.67 | -21.3784 | 171.67 | -21.3765 |
| 79 | 133.24 | -9.4739 | 133.24 | -9.4711 |
| 80 | 151.89 | -20.3317 | 151.89 | -20.3297 |
| 81 | 59.54 | -46.2843 | 59.54 | -46.2834 |
| 82 | 121.85 | -10.8727 | 121.85 | -10.8716 |
| 83 | 294.69 | -14.4142 | 294.85 | -14.2536 |
| 84 | 346.56 | -13.3719 | 346.66 | -13.2703 |
| 85 | 434.76 | -11.3174 | 435.01 | -11.0694 |
| 86 | 550.15 | -13.9474 | 550.57 | -13.5274 |
| 87 | 423.49 | -15.9500 | 423.72 | -15.7211 |
| 88 | 261.55 | -17.8707 | 261.65 | -17.7726 |
| 89 | 355.05 | -19.6058 | 355.26 | -19.4008 |
| 90 | 356.86 | -33.2827 | 356.95 | -33.1876 |
| 91 | 180.55 | -25.3389 | 180.60 | -25.2935 |
| 92 | 189.02 | -38.8574 | 189.09 | -38.7931 |
| 93 | 233.16 | -37.6893 | 233.28 | -37.5659 |
| 94 | 84.56 | -62.8734 | 84.61 | -62.8167 |
| 95 | 154.05 | -21.4827 | 154.09 | -21.4378 |
| 96 | 241.67 | -27.4228 | 241.85 | -27.2435 |
| 97 | 55.58 | -38.2009 | 55.68 | -38.0998 |
| 98 | 146.71 | -19.5199 | 146.79 | -19.4425 |
| 99 | 153.96 | -11.1720 | 154.14 | -10.9945 |
| MD | -19.20 | -19.02 | ||
| MAD | 19.26 | 19.08 | ||
| RMSD | 24.10 | 23.95 | ||