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.
| TPSS0 | TPSS0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 622.60 | 15.5826 | 623.52 | 16.5043 |
| 2 | 402.08 | -8.8885 | 402.53 | -8.4392 |
| 3 | 453.19 | -17.7822 | 453.50 | -17.4700 |
| 4 | 717.78 | 4.6971 | 718.64 | 5.5630 |
| 5 | 341.95 | -1.8036 | 342.03 | -1.7161 |
| 6 | 478.05 | -23.9919 | 478.38 | -23.6559 |
| 7 | 483.87 | 1.5925 | 484.27 | 1.9906 |
| 8 | 478.31 | 3.6779 | 478.68 | 4.0489 |
| 9 | 581.91 | -0.3945 | 582.51 | 0.2140 |
| 10 | 246.63 | -12.1532 | 246.68 | -12.0995 |
| 11 | 217.71 | -7.1457 | 217.73 | -7.1260 |
| 12 | 286.77 | -9.7618 | 286.86 | -9.6672 |
| 13 | 433.04 | -5.2384 | 433.43 | -4.8492 |
| 14 | 116.65 | -18.0728 | 116.79 | -17.9293 |
| 15 | 128.31 | -24.0587 | 128.63 | -23.7450 |
| 16 | 405.97 | -24.9981 | 406.37 | -24.5971 |
| 17 | 549.71 | 13.8156 | 551.09 | 15.1980 |
| 18 | 284.50 | -6.0825 | 284.54 | -6.0383 |
| 19 | 236.15 | -24.4716 | 236.28 | -24.3426 |
| 20 | 315.42 | -31.5237 | 315.80 | -31.1394 |
| 21 | 321.97 | -13.7826 | 322.10 | -13.6526 |
| 22 | 271.45 | -9.3279 | 271.66 | -9.1196 |
| 23 | 190.96 | -17.8176 | 191.15 | -17.6290 |
| 24 | 156.68 | -11.6834 | 156.98 | -11.3839 |
| 25 | 216.92 | -17.4286 | 217.63 | -16.7176 |
| 26 | 224.09 | -1.1844 | 224.53 | -0.7373 |
| 27 | 170.15 | -7.2100 | 170.31 | -7.0475 |
| 28 | 303.53 | -9.1156 | 304.89 | -7.7615 |
| 29 | 271.88 | -13.5677 | 272.14 | -13.3051 |
| 30 | 112.73 | -15.3887 | 112.87 | -15.2461 |
| 31 | 113.07 | -13.3230 | 113.37 | -13.0240 |
| 32 | 89.66 | -11.7985 | 89.82 | -11.6355 |
| 33 | 111.44 | 1.9502 | 111.44 | 1.9502 |
| 34 | 103.91 | -3.3011 | 103.91 | -3.3009 |
| 35 | 135.26 | -6.3783 | 135.26 | -6.3780 |
| 36 | 224.10 | -8.8724 | 224.10 | -8.8688 |
| 37 | 85.45 | 1.2268 | 85.45 | 1.2271 |
| 38 | 198.19 | 7.4460 | 198.21 | 7.4735 |
| 39 | 313.63 | 5.7640 | 313.69 | 5.8162 |
| 40 | 424.57 | 4.1501 | 424.64 | 4.2207 |
| 41 | 258.45 | -7.7055 | 258.53 | -7.6322 |
| 42 | 398.16 | -7.3624 | 398.31 | -7.2087 |
| 43 | 295.44 | -2.5761 | 295.46 | -2.5591 |
| 44 | 108.54 | -38.4821 | 108.54 | -38.4819 |
| 45 | 212.39 | -16.0852 | 212.40 | -16.0850 |
| 46 | 243.95 | -15.7815 | 243.95 | -15.7812 |
| 47 | 167.32 | -14.0349 | 167.32 | -14.0347 |
| 48 | 140.89 | -11.8605 | 140.89 | -11.8601 |
| 49 | 111.13 | -9.6887 | 111.13 | -9.6883 |
| 50 | 46.74 | -6.3433 | 46.74 | -6.3414 |
| 51 | 29.29 | -9.7533 | 29.29 | -9.7508 |
| 52 | 247.31 | 5.0448 | 247.43 | 5.1551 |
| 53 | 88.63 | 0.9044 | 88.64 | 0.9053 |
| 54 | 183.83 | -0.0765 | 183.86 | -0.0525 |
| 55 | 106.11 | -1.3868 | 106.11 | -1.3857 |
| 56 | 118.67 | -7.7989 | 118.67 | -7.7978 |
| 57 | 60.17 | -5.2844 | 60.17 | -5.2815 |
| 58 | 56.73 | -6.0723 | 56.73 | -6.0687 |
| 59 | 107.12 | -10.4678 | 107.13 | -10.4649 |
| 60 | 101.71 | -2.5405 | 101.71 | -2.5358 |
| 61 | 55.56 | -4.1945 | 55.57 | -4.1820 |
| 62 | 5.19 | 2.5205 | 5.39 | 2.7191 |
| 63 | 68.69 | 1.2278 | 68.69 | 1.2291 |
| 64 | 83.61 | -1.3788 | 83.61 | -1.3781 |
| 65 | 288.95 | 7.6626 | 289.06 | 7.7725 |
| 66 | 76.59 | -28.6453 | 76.60 | -28.6447 |
| 67 | 173.67 | -8.8473 | 173.67 | -8.8466 |
| 68 | 87.00 | 3.8978 | 87.00 | 3.8980 |
| 69 | 183.73 | 1.1357 | 183.73 | 1.1411 |
| 70 | 301.64 | -11.7840 | 301.70 | -11.7186 |
| 71 | 146.72 | -11.9296 | 146.78 | -11.8672 |
| 72 | 73.54 | -0.0341 | 73.54 | -0.0313 |
| 73 | 220.61 | 7.4371 | 220.80 | 7.6296 |
| 74 | 153.46 | -10.3231 | 153.46 | -10.3203 |
| 75 | 117.39 | -5.2270 | 117.41 | -5.2098 |
| 76 | 75.62 | 1.6978 | 75.62 | 1.6987 |
| 77 | 334.19 | 9.2365 | 334.65 | 9.7020 |
| 78 | 175.83 | -17.2207 | 175.83 | -17.2190 |
| 79 | 136.19 | -6.5245 | 136.19 | -6.5221 |
| 80 | 160.20 | -12.0244 | 160.20 | -12.0226 |
| 81 | 103.05 | -2.7651 | 103.06 | -2.7643 |
| 82 | 128.83 | -3.8930 | 128.83 | -3.8920 |
| 83 | 297.75 | -11.3470 | 297.91 | -11.1947 |
| 84 | 354.89 | -5.0420 | 354.98 | -4.9518 |
| 85 | 447.71 | 1.6290 | 447.95 | 1.8703 |
| 86 | 563.85 | -0.2530 | 564.25 | 0.1541 |
| 87 | 434.70 | -4.7385 | 434.92 | -4.5222 |
| 88 | 271.66 | -7.7567 | 271.75 | -7.6697 |
| 89 | 366.16 | -8.4958 | 366.35 | -8.3138 |
| 90 | 370.59 | -19.5524 | 370.67 | -19.4681 |
| 91 | 191.65 | -14.2438 | 191.69 | -14.2035 |
| 92 | 210.97 | -16.9133 | 211.02 | -16.8563 |
| 93 | 252.89 | -17.9616 | 253.00 | -17.8524 |
| 94 | 115.92 | -31.5141 | 115.97 | -31.4638 |
| 95 | 165.62 | -9.9076 | 165.66 | -9.8678 |
| 96 | 253.81 | -15.2803 | 253.97 | -15.1194 |
| 97 | 78.73 | -15.0450 | 78.82 | -14.9553 |
| 98 | 156.66 | -9.5743 | 156.72 | -9.5060 |
| 99 | 164.37 | -0.7631 | 164.52 | -0.6058 |
| MD | -7.68 | -7.52 | ||
| MAD | 9.75 | 9.71 | ||
| RMSD | 12.41 | 12.35 | ||