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.
| revPBE | revPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 593.23 | -13.7860 | 595.86 | -11.1591 |
| 2 | 402.39 | -8.5837 | 403.53 | -7.4422 |
| 3 | 459.97 | -10.9965 | 460.87 | -10.1027 |
| 4 | 698.96 | -14.1152 | 701.22 | -11.8601 |
| 5 | 347.76 | 4.0104 | 348.08 | 4.3276 |
| 6 | 514.82 | 12.7754 | 515.62 | 13.5764 |
| 7 | 480.51 | -1.7730 | 481.60 | -0.6767 |
| 8 | 472.86 | -1.7711 | 473.98 | -0.6472 |
| 9 | 573.69 | -8.6100 | 575.37 | -6.9250 |
| 10 | 261.46 | 2.6791 | 261.63 | 2.8516 |
| 11 | 236.10 | 11.2433 | 236.17 | 11.3149 |
| 12 | 301.66 | 5.1288 | 301.90 | 5.3745 |
| 13 | 436.52 | -1.7557 | 437.63 | -0.6451 |
| 14 | 159.81 | 25.0911 | 160.21 | 25.4901 |
| 15 | 184.80 | 32.4270 | 185.58 | 33.2104 |
| 16 | 410.77 | -20.1967 | 411.53 | -19.4409 |
| 17 | 510.62 | -25.2653 | 513.69 | -22.2043 |
| 18 | 291.84 | 1.2559 | 291.95 | 1.3750 |
| 19 | 263.57 | 2.9470 | 263.93 | 3.3058 |
| 20 | 351.16 | 4.2200 | 352.23 | 5.2883 |
| 21 | 343.79 | 8.0377 | 344.14 | 8.3932 |
| 22 | 287.72 | 6.9389 | 288.23 | 7.4531 |
| 23 | 214.04 | 5.2623 | 214.52 | 5.7381 |
| 24 | 173.27 | 4.9098 | 173.96 | 5.6022 |
| 25 | 241.05 | 6.6970 | 242.76 | 8.4141 |
| 26 | 221.12 | -4.1547 | 221.92 | -3.3453 |
| 27 | 182.66 | 5.2962 | 183.08 | 5.7232 |
| 28 | 294.06 | -18.5942 | 296.51 | -16.1370 |
| 29 | 291.99 | 6.5379 | 292.64 | 7.1886 |
| 30 | 145.14 | 17.0201 | 145.53 | 17.4055 |
| 31 | 147.08 | 20.6894 | 147.79 | 21.3957 |
| 32 | 106.86 | 5.3974 | 107.29 | 5.8269 |
| 33 | 105.09 | -4.4027 | 105.09 | -4.4026 |
| 34 | 106.50 | -0.7063 | 106.50 | -0.7055 |
| 35 | 137.78 | -3.8599 | 137.78 | -3.8592 |
| 36 | 227.24 | -5.7272 | 227.26 | -5.7128 |
| 37 | 83.07 | -1.1487 | 83.07 | -1.1478 |
| 38 | 190.73 | -0.0091 | 190.84 | 0.0952 |
| 39 | 304.02 | -3.8485 | 304.23 | -3.6427 |
| 40 | 411.79 | -8.6317 | 412.07 | -8.3484 |
| 41 | 266.59 | 0.4254 | 266.82 | 0.6598 |
| 42 | 401.90 | -3.6186 | 402.32 | -3.1955 |
| 43 | 294.09 | -3.9268 | 294.16 | -3.8576 |
| 44 | 135.58 | -11.4382 | 135.58 | -11.4375 |
| 45 | 233.71 | 5.2291 | 233.71 | 5.2297 |
| 46 | 259.42 | -0.3132 | 259.42 | -0.3122 |
| 47 | 188.67 | 7.3172 | 188.67 | 7.3181 |
| 48 | 162.61 | 9.8592 | 162.61 | 9.8605 |
| 49 | 134.37 | 13.5503 | 134.37 | 13.5519 |
| 50 | 64.38 | 11.2982 | 64.38 | 11.3044 |
| 51 | 45.74 | 6.6975 | 45.75 | 6.7060 |
| 52 | 234.72 | -7.5534 | 235.12 | -7.1525 |
| 53 | 86.08 | -1.6485 | 86.08 | -1.6457 |
| 54 | 178.07 | -5.8416 | 178.16 | -5.7498 |
| 55 | 104.02 | -3.4750 | 104.03 | -3.4716 |
| 56 | 133.04 | 6.5692 | 133.04 | 6.5724 |
| 57 | 74.07 | 8.6168 | 74.08 | 8.6255 |
| 58 | 65.62 | 2.8230 | 65.63 | 2.8340 |
| 59 | 115.66 | -1.9310 | 115.67 | -1.9232 |
| 60 | 109.17 | 4.9199 | 109.18 | 4.9327 |
| 61 | 60.20 | 0.4526 | 60.24 | 0.4875 |
| 62 | 7.82 | 5.1508 | 8.34 | 5.6688 |
| 63 | 71.93 | 4.4746 | 71.94 | 4.4783 |
| 64 | 79.92 | -5.0728 | 79.92 | -5.0706 |
| 65 | 274.04 | -7.2549 | 274.44 | -6.8549 |
| 66 | 103.72 | -1.5243 | 103.72 | -1.5223 |
| 67 | 179.36 | -3.1571 | 179.36 | -3.1552 |
| 68 | 86.38 | 3.2785 | 86.38 | 3.2791 |
| 69 | 183.75 | 1.1615 | 183.77 | 1.1833 |
| 70 | 315.05 | 1.6282 | 315.27 | 1.8450 |
| 71 | 162.12 | 3.4711 | 162.32 | 3.6673 |
| 72 | 68.39 | -5.1846 | 68.39 | -5.1764 |
| 73 | 201.56 | -11.6057 | 201.97 | -11.2047 |
| 74 | 155.84 | -7.9351 | 155.85 | -7.9277 |
| 75 | 116.19 | -6.4310 | 116.23 | -6.3908 |
| 76 | 70.99 | -2.9328 | 70.99 | -2.9298 |
| 77 | 309.33 | -15.6175 | 310.56 | -14.3863 |
| 78 | 188.17 | -4.8778 | 188.18 | -4.8733 |
| 79 | 139.52 | -3.1853 | 139.53 | -3.1784 |
| 80 | 172.25 | 0.0320 | 172.26 | 0.0371 |
| 81 | 115.87 | 10.0545 | 115.88 | 10.0572 |
| 82 | 137.61 | 4.8948 | 137.62 | 4.8978 |
| 83 | 303.69 | -5.4078 | 304.00 | -5.1019 |
| 84 | 357.85 | -2.0788 | 358.17 | -1.7619 |
| 85 | 444.61 | -1.4660 | 445.27 | -0.8119 |
| 86 | 556.25 | -7.8514 | 557.34 | -6.7598 |
| 87 | 437.86 | -1.5783 | 438.51 | -0.9250 |
| 88 | 284.13 | 4.7127 | 284.40 | 4.9787 |
| 89 | 373.34 | -1.3238 | 373.91 | -0.7479 |
| 90 | 398.25 | 8.1060 | 398.50 | 8.3639 |
| 91 | 212.14 | 6.2521 | 212.27 | 6.3840 |
| 92 | 252.12 | 24.2363 | 252.30 | 24.4192 |
| 93 | 293.09 | 22.2399 | 293.42 | 22.5663 |
| 94 | 167.62 | 20.1943 | 167.79 | 20.3574 |
| 95 | 183.98 | 8.4466 | 184.11 | 8.5771 |
| 96 | 268.71 | -0.3783 | 269.20 | 0.1052 |
| 97 | 109.29 | 15.5125 | 109.56 | 15.7833 |
| 98 | 165.88 | -0.3498 | 166.09 | -0.1436 |
| 99 | 166.02 | 0.8946 | 166.44 | 1.3135 |
| MD | 1.19 | 1.61 | ||
| MAD | 7.11 | 6.98 | ||
| RMSD | 9.61 | 9.46 | ||