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.
| PW6B95 | PW6B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 611.67 | 4.6471 | 612.25 | 5.2288 |
| 2 | 410.75 | -0.2201 | 411.05 | 0.0786 |
| 3 | 469.39 | -1.5783 | 469.60 | -1.3697 |
| 4 | 712.41 | -0.6652 | 712.94 | -0.1446 |
| 5 | 346.19 | 2.4388 | 346.25 | 2.4972 |
| 6 | 503.28 | 1.2415 | 503.48 | 1.4373 |
| 7 | 484.57 | 2.2854 | 484.80 | 2.5250 |
| 8 | 476.82 | 2.1944 | 477.06 | 2.4288 |
| 9 | 582.13 | -0.1669 | 582.51 | 0.2088 |
| 10 | 259.09 | 0.3145 | 259.13 | 0.3505 |
| 11 | 227.97 | 3.1118 | 227.99 | 3.1250 |
| 12 | 296.57 | 0.0388 | 296.63 | 0.0955 |
| 13 | 438.87 | 0.5890 | 439.11 | 0.8346 |
| 14 | 132.60 | -2.1221 | 132.69 | -2.0262 |
| 15 | 148.67 | -3.6977 | 148.87 | -3.5034 |
| 16 | 419.46 | -11.5146 | 419.69 | -11.2826 |
| 17 | 532.52 | -3.3719 | 533.40 | -2.4863 |
| 18 | 301.49 | 10.9059 | 301.52 | 10.9358 |
| 19 | 256.27 | -4.3486 | 256.36 | -4.2624 |
| 20 | 341.19 | -5.7524 | 341.44 | -5.4958 |
| 21 | 338.77 | 3.0231 | 338.86 | 3.1105 |
| 22 | 284.60 | 3.8198 | 284.74 | 3.9606 |
| 23 | 207.16 | -1.6224 | 207.28 | -1.4958 |
| 24 | 169.02 | 0.6640 | 169.23 | 0.8661 |
| 25 | 233.44 | -0.9083 | 233.92 | -0.4278 |
| 26 | 226.78 | 1.5117 | 227.07 | 1.8026 |
| 27 | 178.32 | 0.9577 | 178.43 | 1.0675 |
| 28 | 307.06 | -5.5919 | 307.94 | -4.7089 |
| 29 | 286.38 | 0.9341 | 286.56 | 1.1105 |
| 30 | 128.45 | 0.3317 | 128.55 | 0.4269 |
| 31 | 126.71 | 0.3247 | 126.91 | 0.5247 |
| 32 | 100.66 | -0.8025 | 100.77 | -0.6923 |
| 33 | 107.48 | -2.0068 | 107.48 | -2.0068 |
| 34 | 106.29 | -0.9185 | 106.29 | -0.9184 |
| 35 | 138.97 | -2.6655 | 138.97 | -2.6653 |
| 36 | 229.60 | -3.3718 | 229.60 | -3.3694 |
| 37 | 83.25 | -0.9670 | 83.25 | -0.9668 |
| 38 | 190.79 | 0.0455 | 190.80 | 0.0637 |
| 39 | 307.55 | -0.3229 | 307.58 | -0.2883 |
| 40 | 419.99 | -0.4262 | 420.04 | -0.3793 |
| 41 | 263.90 | -2.2629 | 263.95 | -2.2139 |
| 42 | 404.64 | -0.8797 | 404.73 | -0.7872 |
| 43 | 297.23 | -0.7919 | 297.24 | -0.7805 |
| 44 | 121.50 | -25.5231 | 121.50 | -25.5230 |
| 45 | 226.82 | -1.6622 | 226.82 | -1.6621 |
| 46 | 257.42 | -2.3118 | 257.42 | -2.3115 |
| 47 | 177.98 | -3.3677 | 177.98 | -3.3675 |
| 48 | 153.59 | 0.8434 | 153.59 | 0.8437 |
| 49 | 123.23 | 2.4123 | 123.23 | 2.4126 |
| 50 | 54.05 | 0.9695 | 54.05 | 0.9707 |
| 51 | 35.96 | -3.0787 | 35.96 | -3.0770 |
| 52 | 243.28 | 1.0102 | 243.35 | 1.0833 |
| 53 | 88.01 | 0.2786 | 88.01 | 0.2792 |
| 54 | 183.25 | -0.6572 | 183.27 | -0.6413 |
| 55 | 106.43 | -1.0738 | 106.43 | -1.0730 |
| 56 | 128.34 | 1.8657 | 128.34 | 1.8664 |
| 57 | 67.53 | 2.0834 | 67.54 | 2.0854 |
| 58 | 62.76 | -0.0397 | 62.76 | -0.0373 |
| 59 | 117.25 | -0.3377 | 117.25 | -0.3357 |
| 60 | 107.78 | 3.5282 | 107.78 | 3.5313 |
| 61 | 59.56 | -0.1903 | 59.57 | -0.1817 |
| 62 | 4.35 | 1.6778 | 4.48 | 1.8124 |
| 63 | 62.34 | -5.1190 | 62.34 | -5.1182 |
| 64 | 82.87 | -2.1247 | 82.87 | -2.1242 |
| 65 | 282.05 | 0.7578 | 282.12 | 0.8307 |
| 66 | 89.89 | -15.3466 | 89.89 | -15.3461 |
| 67 | 181.83 | -0.6921 | 181.83 | -0.6916 |
| 68 | 84.38 | 1.2756 | 84.38 | 1.2757 |
| 69 | 182.95 | 0.3620 | 182.96 | 0.3656 |
| 70 | 312.32 | -1.0988 | 312.36 | -1.0552 |
| 71 | 155.91 | -2.7444 | 155.95 | -2.7025 |
| 72 | 72.45 | -1.1156 | 72.46 | -1.1137 |
| 73 | 211.19 | -1.9816 | 211.29 | -1.8764 |
| 74 | 160.95 | -2.8297 | 160.95 | -2.8277 |
| 75 | 121.42 | -1.1986 | 121.43 | -1.1869 |
| 76 | 73.62 | -0.2991 | 73.62 | -0.2985 |
| 77 | 322.80 | -2.1493 | 323.10 | -1.8496 |
| 78 | 188.46 | -4.5873 | 188.46 | -4.5862 |
| 79 | 142.24 | -0.4698 | 142.24 | -0.4681 |
| 80 | 169.95 | -2.2724 | 169.95 | -2.2711 |
| 81 | 108.41 | 2.5854 | 108.41 | 2.5860 |
| 82 | 134.64 | 1.9232 | 134.64 | 1.9239 |
| 83 | 307.61 | -1.4898 | 307.70 | -1.3959 |
| 84 | 360.37 | 0.4446 | 360.43 | 0.5049 |
| 85 | 447.28 | 1.1965 | 447.42 | 1.3392 |
| 86 | 564.06 | -0.0435 | 564.30 | 0.1987 |
| 87 | 439.83 | 0.3888 | 439.96 | 0.5224 |
| 88 | 280.43 | 1.0133 | 280.49 | 1.0716 |
| 89 | 373.94 | -0.7216 | 374.06 | -0.5998 |
| 90 | 391.09 | 0.9467 | 391.14 | 1.0032 |
| 91 | 204.00 | -1.8854 | 204.03 | -1.8584 |
| 92 | 230.88 | 2.9986 | 230.92 | 3.0368 |
| 93 | 273.80 | 2.9489 | 273.87 | 3.0222 |
| 94 | 137.23 | -10.2045 | 137.26 | -10.1708 |
| 95 | 176.30 | 0.7724 | 176.33 | 0.7991 |
| 96 | 265.40 | -3.6914 | 265.50 | -3.5851 |
| 97 | 91.76 | -2.0165 | 91.82 | -1.9564 |
| 98 | 164.56 | -1.6683 | 164.61 | -1.6223 |
| 99 | 168.18 | 3.0510 | 168.29 | 3.1565 |
| MD | -0.87 | -0.77 | ||
| MAD | 2.38 | 2.37 | ||
| RMSD | 4.13 | 4.11 | ||