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.
| TPSS | TPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 622.13 | 15.1066 | 623.05 | 16.0327 |
| 2 | 410.06 | -0.9070 | 410.50 | -0.4707 |
| 3 | 464.12 | -6.8464 | 464.42 | -6.5455 |
| 4 | 718.80 | 5.7245 | 719.72 | 6.6409 |
| 5 | 351.38 | 7.6349 | 351.47 | 7.7195 |
| 6 | 505.02 | 2.9789 | 505.37 | 3.3256 |
| 7 | 490.19 | 7.9120 | 490.61 | 8.3318 |
| 8 | 484.18 | 9.5511 | 484.56 | 9.9302 |
| 9 | 587.31 | 5.0070 | 587.94 | 5.6434 |
| 10 | 261.26 | 2.4823 | 261.31 | 2.5337 |
| 11 | 233.12 | 8.2629 | 233.14 | 8.2819 |
| 12 | 301.74 | 5.2144 | 301.85 | 5.3186 |
| 13 | 443.29 | 5.0127 | 443.70 | 5.4179 |
| 14 | 151.66 | 16.9382 | 151.80 | 17.0761 |
| 15 | 177.43 | 25.0634 | 177.76 | 25.3893 |
| 16 | 419.00 | -11.9728 | 419.45 | -11.5199 |
| 17 | 549.60 | 13.7086 | 550.98 | 15.0934 |
| 18 | 298.66 | 8.0840 | 298.71 | 8.1255 |
| 19 | 258.04 | -2.5839 | 258.16 | -2.4595 |
| 20 | 343.73 | -3.2121 | 344.10 | -2.8415 |
| 21 | 338.40 | 2.6522 | 338.53 | 2.7756 |
| 22 | 285.67 | 4.8861 | 285.86 | 5.0821 |
| 23 | 210.83 | 2.0531 | 211.01 | 2.2331 |
| 24 | 172.76 | 4.4037 | 173.05 | 4.6865 |
| 25 | 241.52 | 7.1730 | 242.19 | 7.8427 |
| 26 | 225.33 | 0.0644 | 225.78 | 0.5116 |
| 27 | 181.09 | 3.7309 | 181.24 | 3.8839 |
| 28 | 304.14 | -8.5073 | 305.49 | -7.1574 |
| 29 | 287.11 | 1.6591 | 287.36 | 1.9094 |
| 30 | 138.13 | 10.0129 | 138.27 | 10.1507 |
| 31 | 139.57 | 13.1784 | 139.86 | 13.4654 |
| 32 | 106.38 | 4.9167 | 106.53 | 5.0702 |
| 33 | 112.35 | 2.8618 | 112.35 | 2.8618 |
| 34 | 106.55 | -0.6646 | 106.55 | -0.6644 |
| 35 | 138.70 | -2.9355 | 138.70 | -2.9352 |
| 36 | 228.23 | -4.7411 | 228.23 | -4.7375 |
| 37 | 87.24 | 3.0162 | 87.24 | 3.0164 |
| 38 | 198.77 | 8.0320 | 198.80 | 8.0588 |
| 39 | 314.18 | 6.3074 | 314.23 | 6.3582 |
| 40 | 425.17 | 4.7488 | 425.24 | 4.8176 |
| 41 | 265.93 | -0.2285 | 266.00 | -0.1580 |
| 42 | 405.35 | -0.1740 | 405.50 | -0.0215 |
| 43 | 299.75 | 1.7276 | 299.76 | 1.7442 |
| 44 | 128.40 | -18.6171 | 128.40 | -18.6169 |
| 45 | 227.63 | -0.8463 | 227.63 | -0.8461 |
| 46 | 254.22 | -5.5071 | 254.22 | -5.5068 |
| 47 | 183.01 | 1.6642 | 183.01 | 1.6645 |
| 48 | 156.09 | 3.3404 | 156.09 | 3.3408 |
| 49 | 126.63 | 5.8130 | 126.63 | 5.8135 |
| 50 | 62.16 | 9.0846 | 62.17 | 9.0864 |
| 51 | 45.80 | 6.7635 | 45.81 | 6.7658 |
| 52 | 249.32 | 7.0507 | 249.43 | 7.1585 |
| 53 | 89.46 | 1.7279 | 89.46 | 1.7288 |
| 54 | 185.12 | 1.2125 | 185.15 | 1.2358 |
| 55 | 106.84 | -0.6568 | 106.84 | -0.6558 |
| 56 | 130.16 | 3.6922 | 130.16 | 3.6932 |
| 57 | 71.71 | 6.2588 | 71.71 | 6.2615 |
| 58 | 66.63 | 3.8330 | 66.64 | 3.8364 |
| 59 | 116.54 | -1.0516 | 116.54 | -1.0488 |
| 60 | 108.97 | 4.7161 | 108.97 | 4.7205 |
| 61 | 61.12 | 1.3747 | 61.14 | 1.3866 |
| 62 | 7.93 | 5.2567 | 8.11 | 5.4429 |
| 63 | 67.51 | 0.0450 | 67.51 | 0.0462 |
| 64 | 84.42 | -0.5733 | 84.42 | -0.5726 |
| 65 | 288.51 | 7.2231 | 288.62 | 7.3306 |
| 66 | 96.66 | -8.5842 | 96.66 | -8.5835 |
| 67 | 179.05 | -3.4738 | 179.05 | -3.4732 |
| 68 | 90.14 | 7.0383 | 90.14 | 7.0385 |
| 69 | 187.78 | 5.1933 | 187.79 | 5.1985 |
| 70 | 313.71 | 0.2933 | 313.78 | 0.3566 |
| 71 | 162.08 | 3.4326 | 162.14 | 3.4922 |
| 72 | 74.10 | 0.5344 | 74.11 | 0.5371 |
| 73 | 220.58 | 7.4140 | 220.81 | 7.6429 |
| 74 | 158.42 | -5.3576 | 158.43 | -5.3549 |
| 75 | 118.76 | -3.8593 | 118.78 | -3.8433 |
| 76 | 76.52 | 2.5970 | 76.52 | 2.5979 |
| 77 | 334.31 | 9.3551 | 334.78 | 9.8323 |
| 78 | 187.37 | -5.6848 | 187.37 | -5.6832 |
| 79 | 142.55 | -0.1573 | 142.55 | -0.1550 |
| 80 | 169.58 | -2.6399 | 169.58 | -2.6382 |
| 81 | 112.59 | 6.7710 | 112.59 | 6.7718 |
| 82 | 137.29 | 4.5677 | 137.29 | 4.5686 |
| 83 | 306.84 | -2.2552 | 307.01 | -2.0917 |
| 84 | 361.27 | 1.3387 | 361.36 | 1.4255 |
| 85 | 452.66 | 6.5806 | 452.91 | 6.8348 |
| 86 | 568.20 | 4.1025 | 568.63 | 4.5290 |
| 87 | 444.07 | 4.6296 | 444.29 | 4.8549 |
| 88 | 282.79 | 3.3696 | 282.87 | 3.4530 |
| 89 | 376.10 | 1.4410 | 376.28 | 1.6155 |
| 90 | 389.22 | -0.9217 | 389.30 | -0.8408 |
| 91 | 208.30 | 2.4050 | 208.33 | 2.4435 |
| 92 | 240.53 | 12.6548 | 240.59 | 12.7094 |
| 93 | 282.18 | 11.3261 | 282.28 | 11.4305 |
| 94 | 155.12 | 7.6910 | 155.17 | 7.7391 |
| 95 | 180.58 | 5.0491 | 180.62 | 5.0871 |
| 96 | 268.12 | -0.9708 | 268.28 | -0.8125 |
| 97 | 107.14 | 13.3584 | 107.22 | 13.4447 |
| 98 | 166.29 | 0.0600 | 166.35 | 0.1249 |
| 99 | 170.05 | 4.9179 | 170.20 | 5.0686 |
| MD | 3.14 | 3.31 | ||
| MAD | 5.24 | 5.33 | ||
| RMSD | 6.83 | 6.95 | ||