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.
| BPBE | BPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 599.13 | -7.8892 | 600.84 | -6.1765 |
| 2 | 410.28 | -0.6937 | 411.12 | 0.1469 |
| 3 | 471.02 | 0.0451 | 471.60 | 0.6251 |
| 4 | 706.05 | -7.0273 | 707.74 | -5.3374 |
| 5 | 352.01 | 8.2574 | 352.17 | 8.4212 |
| 6 | 523.61 | 21.5699 | 524.21 | 22.1729 |
| 7 | 486.64 | 4.3599 | 487.41 | 5.1266 |
| 8 | 478.19 | 3.5618 | 478.91 | 4.2765 |
| 9 | 580.35 | -1.9535 | 581.54 | -0.7635 |
| 10 | 268.13 | 9.3472 | 268.23 | 9.4461 |
| 11 | 239.64 | 14.7824 | 239.68 | 14.8191 |
| 12 | 305.91 | 9.3754 | 306.10 | 9.5700 |
| 13 | 442.60 | 4.3174 | 443.37 | 5.0910 |
| 14 | 166.00 | 31.2845 | 166.27 | 31.5499 |
| 15 | 193.64 | 41.2725 | 194.24 | 41.8709 |
| 16 | 419.38 | -11.5949 | 420.19 | -10.7751 |
| 17 | 514.92 | -20.9711 | 517.48 | -18.4108 |
| 18 | 299.22 | 8.6399 | 299.30 | 8.7189 |
| 19 | 271.89 | 11.2662 | 272.13 | 11.5058 |
| 20 | 363.16 | 16.2157 | 363.87 | 16.9297 |
| 21 | 351.05 | 15.3017 | 351.29 | 15.5382 |
| 22 | 293.90 | 13.1180 | 294.27 | 13.4914 |
| 23 | 220.95 | 12.1686 | 221.29 | 12.5135 |
| 24 | 178.90 | 10.5395 | 179.44 | 11.0782 |
| 25 | 249.53 | 15.1801 | 250.81 | 16.4558 |
| 26 | 225.04 | -0.2305 | 225.89 | 0.6188 |
| 27 | 186.96 | 9.5979 | 187.25 | 9.8896 |
| 28 | 299.99 | -12.6576 | 302.56 | -10.0920 |
| 29 | 297.66 | 12.2138 | 298.14 | 12.6931 |
| 30 | 152.39 | 24.2695 | 152.66 | 24.5351 |
| 31 | 152.34 | 25.9523 | 152.89 | 26.5023 |
| 32 | 112.43 | 10.9698 | 112.72 | 11.2623 |
| 33 | 104.82 | -4.6737 | 104.82 | -4.6737 |
| 34 | 107.96 | 0.7508 | 107.96 | 0.7513 |
| 35 | 140.02 | -1.6212 | 140.02 | -1.6208 |
| 36 | 230.54 | -2.4271 | 230.55 | -2.4203 |
| 37 | 83.34 | -0.8850 | 83.34 | -0.8845 |
| 38 | 192.55 | 1.8053 | 192.60 | 1.8574 |
| 39 | 306.45 | -1.4178 | 306.55 | -1.3189 |
| 40 | 415.16 | -5.2566 | 415.30 | -5.1227 |
| 41 | 270.91 | 4.7494 | 271.05 | 4.8854 |
| 42 | 407.19 | 1.6728 | 407.46 | 1.9429 |
| 43 | 297.01 | -1.0129 | 297.04 | -0.9806 |
| 44 | 138.07 | -8.9488 | 138.07 | -8.9484 |
| 45 | 236.74 | 8.2630 | 236.74 | 8.2633 |
| 46 | 263.62 | 3.8923 | 263.62 | 3.8929 |
| 47 | 191.55 | 10.2048 | 191.56 | 10.2053 |
| 48 | 166.10 | 13.3511 | 166.10 | 13.3519 |
| 49 | 138.36 | 17.5414 | 138.36 | 17.5423 |
| 50 | 67.74 | 14.6554 | 67.74 | 14.6588 |
| 51 | 49.08 | 10.0351 | 49.08 | 10.0397 |
| 52 | 236.80 | -5.4676 | 237.01 | -5.2576 |
| 53 | 87.00 | -0.7254 | 87.01 | -0.7238 |
| 54 | 180.00 | -3.9105 | 180.04 | -3.8652 |
| 55 | 105.20 | -2.2970 | 105.20 | -2.2951 |
| 56 | 137.03 | 10.5642 | 137.04 | 10.5661 |
| 57 | 77.34 | 11.8857 | 77.34 | 11.8909 |
| 58 | 68.92 | 6.1156 | 68.92 | 6.1221 |
| 59 | 118.66 | 1.0714 | 118.67 | 1.0766 |
| 60 | 112.06 | 7.8132 | 112.07 | 7.8215 |
| 61 | 62.62 | 2.8741 | 62.65 | 2.8966 |
| 62 | 8.21 | 5.5402 | 8.56 | 5.8943 |
| 63 | 73.59 | 6.1256 | 73.59 | 6.1278 |
| 64 | 80.23 | -4.7592 | 80.23 | -4.7579 |
| 65 | 275.80 | -5.4895 | 276.01 | -5.2801 |
| 66 | 106.38 | 1.1379 | 106.38 | 1.1390 |
| 67 | 182.90 | 0.3762 | 182.90 | 0.3774 |
| 68 | 86.79 | 3.6921 | 86.79 | 3.6924 |
| 69 | 185.18 | 2.5928 | 185.19 | 2.6030 |
| 70 | 319.24 | 5.8178 | 319.36 | 5.9403 |
| 71 | 166.85 | 8.2046 | 166.97 | 8.3192 |
| 72 | 68.70 | -4.8656 | 68.71 | -4.8604 |
| 73 | 202.44 | -10.7280 | 202.85 | -10.3186 |
| 74 | 159.21 | -4.5680 | 159.22 | -4.5629 |
| 75 | 118.35 | -4.2667 | 118.38 | -4.2364 |
| 76 | 71.37 | -2.5508 | 71.37 | -2.5490 |
| 77 | 311.40 | -13.5545 | 312.32 | -12.6251 |
| 78 | 192.60 | -0.4500 | 192.60 | -0.4471 |
| 79 | 142.87 | 0.1640 | 142.88 | 0.1684 |
| 80 | 175.14 | 2.9223 | 175.15 | 2.9255 |
| 81 | 118.54 | 12.7199 | 118.54 | 12.7215 |
| 82 | 140.88 | 8.1605 | 140.88 | 8.1623 |
| 83 | 309.86 | 0.7630 | 310.17 | 1.0711 |
| 84 | 362.22 | 2.2878 | 362.39 | 2.4556 |
| 85 | 449.91 | 3.8326 | 450.37 | 4.2905 |
| 86 | 562.38 | -1.7221 | 563.15 | -0.9496 |
| 87 | 443.19 | 3.7493 | 443.61 | 4.1669 |
| 88 | 288.96 | 9.5441 | 289.12 | 9.7046 |
| 89 | 378.85 | 4.1933 | 379.19 | 4.5298 |
| 90 | 406.68 | 16.5424 | 406.84 | 16.6981 |
| 91 | 216.27 | 10.3767 | 216.34 | 10.4508 |
| 92 | 259.20 | 31.3235 | 259.31 | 31.4285 |
| 93 | 299.78 | 28.9290 | 299.98 | 29.1297 |
| 94 | 174.79 | 27.3553 | 174.88 | 27.4479 |
| 95 | 188.92 | 13.3893 | 188.99 | 13.4625 |
| 96 | 274.85 | 5.7622 | 275.16 | 6.0689 |
| 97 | 115.55 | 21.7688 | 115.71 | 21.9349 |
| 98 | 170.33 | 4.1014 | 170.46 | 4.2258 |
| 99 | 169.51 | 4.3788 | 169.80 | 4.6680 |
| MD | 5.58 | 5.88 | ||
| MAD | 8.70 | 8.71 | ||
| RMSD | 11.78 | 11.82 | ||