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. J. Chem. Theory Comput. 2011, 7, 291-309.
| B3LYP | B3LYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 608.87 | 1.8451 | 610.08 | 3.0614 |
| 2 | 407.65 | -3.3246 | 408.25 | -2.7183 |
| 3 | 463.29 | -7.6762 | 463.72 | -7.2541 |
| 4 | 710.45 | -2.6286 | 711.58 | -1.5004 |
| 5 | 347.66 | 3.9069 | 347.78 | 4.0251 |
| 6 | 500.77 | -1.2750 | 501.20 | -0.8418 |
| 7 | 486.25 | 3.9692 | 486.77 | 4.4883 |
| 8 | 478.77 | 4.1415 | 479.26 | 4.6333 |
| 9 | 582.81 | 0.5123 | 583.61 | 1.3125 |
| 10 | 254.39 | -4.3902 | 254.46 | -4.3176 |
| 11 | 231.23 | 6.3728 | 231.26 | 6.3994 |
| 12 | 299.55 | 3.0218 | 299.67 | 3.1450 |
| 13 | 442.31 | 4.0292 | 442.82 | 4.5448 |
| 14 | 134.73 | 0.0133 | 134.93 | 0.2073 |
| 15 | 151.86 | -0.5082 | 152.27 | -0.0952 |
| 16 | 414.93 | -16.0382 | 415.45 | -15.5223 |
| 17 | 530.17 | -5.7171 | 531.99 | -3.9031 |
| 18 | 277.29 | -13.2897 | 277.35 | -13.2296 |
| 19 | 250.41 | -10.2107 | 250.58 | -10.0363 |
| 20 | 331.60 | -15.3411 | 332.12 | -14.8216 |
| 21 | 331.78 | -3.9681 | 331.96 | -3.7919 |
| 22 | 275.46 | -5.3210 | 275.74 | -5.0382 |
| 23 | 199.28 | -9.5007 | 199.53 | -9.2452 |
| 24 | 158.64 | -9.7183 | 159.05 | -9.3119 |
| 25 | 218.30 | -16.0478 | 219.27 | -15.0825 |
| 26 | 222.08 | -3.1855 | 222.68 | -2.5867 |
| 27 | 170.26 | -7.0988 | 170.48 | -6.8781 |
| 28 | 293.51 | -19.1377 | 295.33 | -17.3228 |
| 29 | 281.52 | -3.9263 | 281.88 | -3.5705 |
| 30 | 124.39 | -3.7308 | 124.58 | -3.5381 |
| 31 | 126.44 | 0.0495 | 126.84 | 0.4541 |
| 32 | 95.71 | -5.7549 | 95.93 | -5.5337 |
| 33 | 109.63 | 0.1375 | 109.63 | 0.1375 |
| 34 | 107.71 | 0.4968 | 107.71 | 0.4971 |
| 35 | 138.75 | -2.8916 | 138.75 | -2.8913 |
| 36 | 230.09 | -2.8751 | 230.10 | -2.8702 |
| 37 | 85.14 | 0.9248 | 85.15 | 0.9251 |
| 38 | 192.01 | 1.2718 | 192.05 | 1.3088 |
| 39 | 309.64 | 1.7696 | 309.71 | 1.8399 |
| 40 | 420.44 | 0.0246 | 420.54 | 0.1199 |
| 41 | 261.93 | -4.2259 | 262.03 | -4.1268 |
| 42 | 402.22 | -3.3049 | 402.41 | -3.1055 |
| 43 | 300.08 | 2.0644 | 300.11 | 2.0874 |
| 44 | 118.81 | -28.2120 | 118.81 | -28.2117 |
| 45 | 227.88 | -0.6015 | 227.88 | -0.6013 |
| 46 | 254.44 | -5.2938 | 254.44 | -5.2933 |
| 47 | 178.39 | -2.9621 | 178.39 | -2.9618 |
| 48 | 154.00 | 1.2530 | 154.00 | 1.2535 |
| 49 | 122.73 | 1.9142 | 122.73 | 1.9149 |
| 50 | 54.75 | 1.6700 | 54.75 | 1.6726 |
| 51 | 36.41 | -2.6311 | 36.41 | -2.6278 |
| 52 | 244.28 | 2.0077 | 244.43 | 2.1564 |
| 53 | 88.00 | 0.2708 | 88.00 | 0.2720 |
| 54 | 181.74 | -2.1655 | 181.78 | -2.1332 |
| 55 | 104.88 | -2.6151 | 104.89 | -2.6136 |
| 56 | 126.09 | -0.3801 | 126.09 | -0.3786 |
| 57 | 65.59 | 0.1378 | 65.59 | 0.1417 |
| 58 | 60.26 | -2.5440 | 60.26 | -2.5392 |
| 59 | 114.93 | -2.6644 | 114.93 | -2.6604 |
| 60 | 102.69 | -1.5560 | 102.70 | -1.5496 |
| 61 | 54.98 | -4.7666 | 55.00 | -4.7495 |
| 62 | 4.10 | 1.4332 | 4.37 | 1.7032 |
| 63 | 59.87 | -7.5867 | 59.88 | -7.5850 |
| 64 | 83.67 | -1.3194 | 83.67 | -1.3185 |
| 65 | 284.69 | 3.3971 | 284.84 | 3.5453 |
| 66 | 91.47 | -13.7741 | 91.47 | -13.7732 |
| 67 | 179.79 | -2.7259 | 179.79 | -2.7250 |
| 68 | 87.58 | 4.4799 | 87.58 | 4.4801 |
| 69 | 187.19 | 4.5967 | 187.19 | 4.6039 |
| 70 | 312.13 | -1.2863 | 312.22 | -1.1979 |
| 71 | 156.37 | -2.2779 | 156.46 | -2.1935 |
| 72 | 72.77 | -0.7987 | 72.78 | -0.7948 |
| 73 | 212.46 | -0.7110 | 212.70 | -0.4678 |
| 74 | 159.00 | -4.7826 | 159.00 | -4.7787 |
| 75 | 116.82 | -5.8035 | 116.84 | -5.7801 |
| 76 | 74.76 | 0.8382 | 74.76 | 0.8395 |
| 77 | 323.59 | -1.3633 | 324.21 | -0.7423 |
| 78 | 187.12 | -5.9263 | 187.13 | -5.9241 |
| 79 | 141.00 | -1.7103 | 141.00 | -1.7070 |
| 80 | 165.31 | -6.9076 | 165.31 | -6.9051 |
| 81 | 73.95 | -31.8656 | 73.96 | -31.8644 |
| 82 | 133.26 | 0.5391 | 133.26 | 0.5404 |
| 83 | 307.95 | -1.1471 | 308.15 | -0.9469 |
| 84 | 358.79 | -1.1355 | 358.92 | -1.0135 |
| 85 | 446.45 | 0.3694 | 446.76 | 0.6819 |
| 86 | 562.24 | -1.8590 | 562.77 | -1.3304 |
| 87 | 440.46 | 1.0218 | 440.75 | 1.3063 |
| 88 | 279.52 | 0.1012 | 279.64 | 0.2190 |
| 89 | 372.53 | -2.1262 | 372.78 | -1.8800 |
| 90 | 386.27 | -3.8673 | 386.39 | -3.7532 |
| 91 | 205.01 | -0.8799 | 205.06 | -0.8255 |
| 92 | 230.92 | 3.0358 | 230.99 | 3.1129 |
| 93 | 273.97 | 3.1207 | 274.12 | 3.2687 |
| 94 | 138.54 | -8.8867 | 138.61 | -8.8187 |
| 95 | 176.73 | 1.2029 | 176.79 | 1.2568 |
| 96 | 265.80 | -3.2895 | 266.02 | -3.0728 |
| 97 | 92.34 | -1.4370 | 92.46 | -1.3156 |
| 98 | 162.19 | -4.0407 | 162.28 | -3.9480 |
| 99 | 162.79 | -2.3429 | 163.00 | -2.1299 |
| MD | -2.94 | -2.73 | ||
| MAD | 4.28 | 4.19 | ||
| RMSD | 6.81 | 6.68 | ||