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.
| CAM-B3LYP | CAM-B3LYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 613.40 | 6.3809 | 614.24 | 7.2248 |
| 2 | 414.06 | 3.0869 | 414.48 | 3.5123 |
| 3 | 472.49 | 1.5152 | 472.78 | 1.8119 |
| 4 | 715.18 | 2.0957 | 715.94 | 2.8585 |
| 5 | 348.57 | 4.8178 | 348.65 | 4.9008 |
| 6 | 500.75 | -1.2856 | 501.05 | -0.9944 |
| 7 | 489.51 | 7.2311 | 489.86 | 7.5816 |
| 8 | 481.44 | 6.8098 | 481.78 | 7.1480 |
| 9 | 586.78 | 4.4834 | 587.33 | 5.0286 |
| 10 | 259.52 | 0.7444 | 259.58 | 0.7954 |
| 11 | 231.32 | 6.4618 | 231.34 | 6.4806 |
| 12 | 300.23 | 3.6994 | 300.31 | 3.7821 |
| 13 | 445.44 | 7.1614 | 445.80 | 7.5152 |
| 14 | 133.50 | -1.2200 | 133.64 | -1.0836 |
| 15 | 150.37 | -1.9995 | 150.65 | -1.7179 |
| 16 | 423.81 | -7.1596 | 424.15 | -6.8180 |
| 17 | 534.73 | -1.1581 | 536.01 | 0.1204 |
| 18 | 273.96 | -16.6176 | 274.00 | -16.5751 |
| 19 | 252.99 | -7.6310 | 253.11 | -7.5084 |
| 20 | 336.34 | -10.6025 | 336.70 | -10.2374 |
| 21 | 331.82 | -3.9284 | 331.95 | -3.8042 |
| 22 | 271.47 | -9.3139 | 271.67 | -9.1141 |
| 23 | 196.82 | -11.9643 | 197.00 | -11.7844 |
| 24 | 151.60 | -16.7615 | 151.89 | -16.4746 |
| 25 | 206.15 | -28.1961 | 206.84 | -27.5142 |
| 26 | 224.45 | -0.8179 | 224.87 | -0.4017 |
| 27 | 169.06 | -8.2960 | 169.22 | -8.1401 |
| 28 | 298.86 | -13.7934 | 300.12 | -12.5307 |
| 29 | 282.04 | -3.4062 | 282.29 | -3.1555 |
| 30 | 124.23 | -3.8911 | 124.36 | -3.7557 |
| 31 | 125.25 | -1.1387 | 125.54 | -0.8542 |
| 32 | 96.14 | -5.3237 | 96.29 | -5.1674 |
| 33 | 108.60 | -0.8895 | 108.60 | -0.8895 |
| 34 | 108.24 | 1.0255 | 108.24 | 1.0257 |
| 35 | 139.92 | -1.7218 | 139.92 | -1.7216 |
| 36 | 231.70 | -1.2719 | 231.70 | -1.2685 |
| 37 | 84.55 | 0.3319 | 84.55 | 0.3321 |
| 38 | 192.59 | 1.8481 | 192.61 | 1.8741 |
| 39 | 310.72 | 2.8513 | 310.77 | 2.9006 |
| 40 | 422.14 | 1.7223 | 422.21 | 1.7891 |
| 41 | 262.45 | -3.7110 | 262.52 | -3.6412 |
| 42 | 403.64 | -1.8845 | 403.77 | -1.7468 |
| 43 | 301.11 | 3.0874 | 301.12 | 3.1035 |
| 44 | 111.07 | -35.9528 | 111.07 | -35.9526 |
| 45 | 228.38 | -0.1020 | 228.38 | -0.1019 |
| 46 | 256.69 | -3.0355 | 256.69 | -3.0352 |
| 47 | 176.12 | -5.2298 | 176.12 | -5.2296 |
| 48 | 155.21 | 2.4590 | 155.21 | 2.4594 |
| 49 | 124.08 | 3.2592 | 124.08 | 3.2596 |
| 50 | 55.53 | 2.4451 | 55.53 | 2.4469 |
| 51 | 36.94 | -2.0973 | 36.95 | -2.0949 |
| 52 | 244.77 | 2.5050 | 244.88 | 2.6091 |
| 53 | 88.08 | 0.3520 | 88.08 | 0.3528 |
| 54 | 182.10 | -1.8059 | 182.13 | -1.7832 |
| 55 | 105.15 | -2.3530 | 105.15 | -2.3520 |
| 56 | 126.64 | 0.1680 | 126.64 | 0.1690 |
| 57 | 65.19 | -0.2557 | 65.20 | -0.2529 |
| 58 | 61.34 | -1.4570 | 61.35 | -1.4536 |
| 59 | 111.01 | -6.5750 | 111.02 | -6.5722 |
| 60 | 100.05 | -4.2018 | 100.05 | -4.1973 |
| 61 | 54.08 | -5.6711 | 54.09 | -5.6590 |
| 62 | 0.94 | -1.7335 | 1.13 | -1.5426 |
| 63 | 53.17 | -14.2884 | 53.17 | -14.2872 |
| 64 | 83.24 | -1.7503 | 83.24 | -1.7497 |
| 65 | 285.70 | 4.4101 | 285.80 | 4.5139 |
| 66 | 85.24 | -19.9979 | 85.24 | -19.9972 |
| 67 | 182.56 | 0.0440 | 182.56 | 0.0446 |
| 68 | 87.04 | 3.9354 | 87.04 | 3.9355 |
| 69 | 187.11 | 4.5223 | 187.12 | 4.5274 |
| 70 | 312.75 | -0.6676 | 312.81 | -0.6055 |
| 71 | 157.97 | -0.6809 | 158.03 | -0.6215 |
| 72 | 72.77 | -0.7982 | 72.77 | -0.7954 |
| 73 | 214.44 | 1.2671 | 214.59 | 1.4242 |
| 74 | 162.14 | -1.6391 | 162.14 | -1.6364 |
| 75 | 117.78 | -4.8370 | 117.80 | -4.8204 |
| 76 | 74.61 | 0.6918 | 74.61 | 0.6927 |
| 77 | 325.75 | 0.7971 | 326.18 | 1.2267 |
| 78 | 188.80 | -4.2507 | 188.80 | -4.2492 |
| 79 | 143.72 | 1.0134 | 143.73 | 1.0158 |
| 80 | 163.49 | -8.7259 | 163.50 | -8.7242 |
| 81 | 109.84 | 4.0192 | 109.84 | 4.0200 |
| 82 | 135.46 | 2.7364 | 135.46 | 2.7374 |
| 83 | 312.76 | 3.6647 | 312.90 | 3.8007 |
| 84 | 359.94 | 0.0111 | 360.03 | 0.0968 |
| 85 | 448.18 | 2.0956 | 448.39 | 2.3064 |
| 86 | 564.83 | 0.7318 | 565.19 | 1.0886 |
| 87 | 442.12 | 2.6795 | 442.31 | 2.8734 |
| 88 | 281.17 | 1.7534 | 281.26 | 1.8363 |
| 89 | 374.72 | 0.0574 | 374.89 | 0.2306 |
| 90 | 389.21 | -0.9309 | 389.29 | -0.8505 |
| 91 | 205.83 | -0.0575 | 205.87 | -0.0191 |
| 92 | 231.00 | 3.1174 | 231.05 | 3.1717 |
| 93 | 272.65 | 1.8015 | 272.76 | 1.9057 |
| 94 | 136.37 | -11.0560 | 136.42 | -11.0080 |
| 95 | 178.53 | 3.0007 | 178.57 | 3.0386 |
| 96 | 268.42 | -0.6654 | 268.58 | -0.5139 |
| 97 | 93.82 | 0.0417 | 93.91 | 0.1271 |
| 98 | 163.52 | -2.7105 | 163.58 | -2.6451 |
| 99 | 161.69 | -3.4427 | 161.84 | -3.2928 |
| MD | -1.94 | -1.79 | ||
| MAD | 4.34 | 4.33 | ||
| RMSD | 7.09 | 7.04 | ||