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.
| revPBE0 | revPBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 596.48 | -10.5375 | 598.50 | -8.5213 |
| 2 | 395.99 | -14.9839 | 396.89 | -14.0798 |
| 3 | 450.76 | -20.2097 | 451.44 | -19.5312 |
| 4 | 698.74 | -14.3429 | 700.57 | -12.5089 |
| 5 | 338.24 | -5.5135 | 338.46 | -5.2879 |
| 6 | 487.24 | -14.7990 | 487.86 | -14.1769 |
| 7 | 474.14 | -8.1353 | 475.01 | -7.2667 |
| 8 | 467.28 | -7.3457 | 468.15 | -6.4799 |
| 9 | 568.47 | -13.8324 | 569.82 | -12.4829 |
| 10 | 247.31 | -11.4652 | 247.44 | -11.3410 |
| 11 | 219.92 | -4.9354 | 219.97 | -4.8850 |
| 12 | 286.02 | -10.5139 | 286.22 | -10.3117 |
| 13 | 425.68 | -12.6035 | 426.56 | -11.7172 |
| 14 | 122.74 | -11.9758 | 123.05 | -11.6725 |
| 15 | 134.22 | -18.1467 | 134.84 | -17.5310 |
| 16 | 400.22 | -30.7455 | 400.90 | -30.0675 |
| 17 | 515.88 | -20.0111 | 518.46 | -17.4314 |
| 18 | 280.54 | -10.0411 | 280.62 | -9.9567 |
| 19 | 240.92 | -19.7001 | 241.19 | -19.4253 |
| 20 | 321.96 | -24.9841 | 322.77 | -24.1656 |
| 21 | 326.74 | -9.0078 | 327.01 | -8.7449 |
| 22 | 273.61 | -7.1692 | 273.99 | -6.7888 |
| 23 | 193.81 | -14.9708 | 194.17 | -14.6062 |
| 24 | 157.34 | -11.0188 | 157.87 | -10.4913 |
| 25 | 217.15 | -17.1993 | 218.43 | -15.9169 |
| 26 | 221.14 | -4.1340 | 221.83 | -3.4409 |
| 27 | 171.71 | -5.6482 | 172.02 | -5.3384 |
| 28 | 296.41 | -16.2427 | 298.51 | -14.1428 |
| 29 | 276.53 | -8.9205 | 277.03 | -8.4209 |
| 30 | 118.46 | -9.6618 | 118.76 | -9.3631 |
| 31 | 118.16 | -8.2300 | 118.71 | -7.6751 |
| 32 | 90.44 | -11.0188 | 90.75 | -10.7071 |
| 33 | 104.37 | -5.1240 | 104.37 | -5.1240 |
| 34 | 103.14 | -4.0747 | 103.14 | -4.0741 |
| 35 | 133.72 | -7.9165 | 133.72 | -7.9159 |
| 36 | 221.79 | -11.1815 | 221.80 | -11.1714 |
| 37 | 81.74 | -2.4772 | 81.74 | -2.4765 |
| 38 | 190.88 | 0.1406 | 190.96 | 0.2157 |
| 39 | 303.94 | -3.9277 | 304.09 | -3.7819 |
| 40 | 411.55 | -8.8678 | 411.75 | -8.6685 |
| 41 | 258.85 | -7.3054 | 259.03 | -7.1341 |
| 42 | 394.64 | -10.8788 | 394.96 | -10.5613 |
| 43 | 289.12 | -8.9044 | 289.16 | -8.8560 |
| 44 | 114.39 | -32.6292 | 114.39 | -32.6287 |
| 45 | 217.93 | -10.5516 | 217.93 | -10.5512 |
| 46 | 248.36 | -11.3717 | 248.36 | -11.3709 |
| 47 | 172.18 | -9.1742 | 172.18 | -9.1735 |
| 48 | 146.38 | -6.3655 | 146.39 | -6.3646 |
| 49 | 117.28 | -3.5423 | 117.28 | -3.5412 |
| 50 | 48.47 | -4.6057 | 48.48 | -4.6014 |
| 51 | 29.47 | -9.5708 | 29.48 | -9.5649 |
| 52 | 234.02 | -8.2463 | 234.32 | -7.9519 |
| 53 | 85.29 | -2.4419 | 85.29 | -2.4400 |
| 54 | 176.86 | -7.0518 | 176.92 | -6.9863 |
| 55 | 103.13 | -4.3657 | 103.14 | -4.3633 |
| 56 | 121.06 | -5.4136 | 121.06 | -5.4113 |
| 57 | 61.95 | -3.4962 | 61.96 | -3.4900 |
| 58 | 56.12 | -6.6760 | 56.13 | -6.6683 |
| 59 | 106.94 | -10.6477 | 106.95 | -10.6421 |
| 60 | 101.95 | -2.3026 | 101.96 | -2.2935 |
| 61 | 55.00 | -4.7455 | 55.03 | -4.7207 |
| 62 | 5.18 | 2.5095 | 5.55 | 2.8793 |
| 63 | 70.27 | 2.8129 | 70.28 | 2.8156 |
| 64 | 79.64 | -5.3536 | 79.64 | -5.3521 |
| 65 | 275.93 | -5.3647 | 276.22 | -5.0710 |
| 66 | 82.39 | -22.8534 | 82.39 | -22.8520 |
| 67 | 174.13 | -8.3918 | 174.13 | -8.3904 |
| 68 | 83.63 | 0.5317 | 83.63 | 0.5321 |
| 69 | 179.45 | -3.1373 | 179.47 | -3.1221 |
| 70 | 302.64 | -10.7761 | 302.80 | -10.6170 |
| 71 | 146.22 | -12.4267 | 146.36 | -12.2858 |
| 72 | 68.37 | -5.1983 | 68.38 | -5.1925 |
| 73 | 203.89 | -9.2775 | 204.26 | -8.9133 |
| 74 | 151.65 | -12.1308 | 151.65 | -12.1255 |
| 75 | 115.56 | -7.0570 | 115.59 | -7.0283 |
| 76 | 70.73 | -3.1868 | 70.74 | -3.1846 |
| 77 | 312.36 | -12.5947 | 313.39 | -11.5567 |
| 78 | 176.79 | -16.2601 | 176.79 | -16.2569 |
| 79 | 134.08 | -8.6255 | 134.09 | -8.6206 |
| 80 | 162.53 | -9.6940 | 162.53 | -9.6904 |
| 81 | 106.27 | 0.4538 | 106.28 | 0.4557 |
| 82 | 129.33 | -3.3919 | 129.33 | -3.3898 |
| 83 | 295.60 | -13.4962 | 295.87 | -13.2262 |
| 84 | 351.25 | -8.6844 | 351.47 | -8.4594 |
| 85 | 439.84 | -6.2371 | 440.35 | -5.7281 |
| 86 | 552.33 | -11.7692 | 553.20 | -10.9043 |
| 87 | 428.41 | -11.0268 | 428.91 | -10.5264 |
| 88 | 272.26 | -7.1602 | 272.45 | -6.9652 |
| 89 | 362.97 | -11.6909 | 363.39 | -11.2717 |
| 90 | 378.22 | -11.9188 | 378.41 | -11.7295 |
| 91 | 194.35 | -11.5426 | 194.44 | -11.4489 |
| 92 | 220.58 | -7.3041 | 220.71 | -7.1727 |
| 93 | 262.40 | -8.4541 | 262.64 | -8.2150 |
| 94 | 125.97 | -21.4623 | 126.08 | -21.3457 |
| 95 | 167.59 | -7.9364 | 167.69 | -7.8437 |
| 96 | 253.03 | -16.0606 | 253.40 | -15.6912 |
| 97 | 80.83 | -12.9518 | 81.03 | -12.7512 |
| 98 | 155.81 | -10.4249 | 155.95 | -10.2776 |
| 99 | 160.58 | -4.5472 | 160.90 | -4.2283 |
| MD | -9.63 | -9.31 | ||
| MAD | 9.77 | 9.45 | ||
| RMSD | 11.42 | 11.06 | ||