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.
| BOP | BOP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 603.77 | -3.2478 | 606.91 | -0.1092 |
| 2 | 406.20 | -4.7706 | 407.63 | -3.3352 |
| 3 | 460.77 | -10.1974 | 461.86 | -9.1116 |
| 4 | 706.51 | -6.5689 | 709.26 | -3.8190 |
| 5 | 349.70 | 5.9488 | 350.06 | 6.3107 |
| 6 | 509.46 | 7.4240 | 510.44 | 8.4025 |
| 7 | 485.43 | 3.1493 | 486.75 | 4.4650 |
| 8 | 477.81 | 3.1767 | 479.14 | 4.5088 |
| 9 | 581.61 | -0.6890 | 583.65 | 1.3490 |
| 10 | 258.56 | -0.2188 | 258.76 | -0.0165 |
| 11 | 237.81 | 12.9473 | 237.89 | 13.0288 |
| 12 | 305.97 | 9.4429 | 306.27 | 9.7434 |
| 13 | 444.44 | 6.1563 | 445.78 | 7.4976 |
| 14 | 159.69 | 24.9683 | 160.18 | 25.4563 |
| 15 | 184.44 | 32.0712 | 185.41 | 33.0385 |
| 16 | 416.55 | -14.4167 | 417.56 | -13.4118 |
| 17 | 527.86 | -8.0264 | 531.78 | -4.1059 |
| 18 | 283.76 | -6.8174 | 283.91 | -6.6722 |
| 19 | 263.65 | 3.0332 | 264.09 | 3.4726 |
| 20 | 347.55 | 0.6077 | 348.86 | 1.9163 |
| 21 | 340.44 | 4.6885 | 340.87 | 5.1234 |
| 22 | 283.12 | 2.3383 | 283.76 | 2.9844 |
| 23 | 212.36 | 3.5774 | 212.95 | 4.1748 |
| 24 | 170.01 | 1.6463 | 170.90 | 2.5358 |
| 25 | 234.25 | -0.0970 | 236.43 | 2.0764 |
| 26 | 219.11 | -6.1624 | 220.23 | -5.0392 |
| 27 | 174.55 | -2.8078 | 175.08 | -2.2816 |
| 28 | 288.24 | -24.4124 | 291.65 | -21.0033 |
| 29 | 286.69 | 1.2410 | 287.51 | 2.0622 |
| 30 | 140.45 | 12.3274 | 140.92 | 12.8035 |
| 31 | 146.38 | 19.9910 | 147.29 | 20.8958 |
| 32 | 104.64 | 3.1836 | 105.17 | 3.7124 |
| 33 | 112.61 | 3.1190 | 112.61 | 3.1191 |
| 34 | 110.07 | 2.8577 | 110.07 | 2.8587 |
| 35 | 141.70 | 0.0591 | 141.70 | 0.0600 |
| 36 | 234.06 | 1.0938 | 234.08 | 1.1099 |
| 37 | 85.71 | 1.4856 | 85.71 | 1.4867 |
| 38 | 190.66 | -0.0843 | 190.77 | 0.0338 |
| 39 | 308.44 | 0.5719 | 308.67 | 0.8026 |
| 40 | 419.92 | -0.4981 | 420.24 | -0.1818 |
| 41 | 262.61 | -3.5510 | 262.88 | -3.2751 |
| 42 | 403.11 | -2.4130 | 403.61 | -1.9135 |
| 43 | 302.06 | 4.0426 | 302.14 | 4.1197 |
| 44 | 131.85 | -15.1698 | 131.85 | -15.1690 |
| 45 | 234.82 | 6.3441 | 234.82 | 6.3447 |
| 46 | 259.71 | -0.0206 | 259.71 | -0.0194 |
| 47 | 186.50 | 5.1502 | 186.50 | 5.1513 |
| 48 | 162.77 | 10.0158 | 162.77 | 10.0174 |
| 49 | 133.89 | 13.0689 | 133.89 | 13.0708 |
| 50 | 65.20 | 12.1162 | 65.20 | 12.1234 |
| 51 | 47.18 | 8.1422 | 47.19 | 8.1520 |
| 52 | 246.27 | 3.9964 | 246.73 | 4.4562 |
| 53 | 89.26 | 1.5251 | 89.26 | 1.5284 |
| 54 | 183.98 | 0.0702 | 184.08 | 0.1738 |
| 55 | 106.17 | -1.3328 | 106.17 | -1.3288 |
| 56 | 133.47 | 7.0037 | 133.48 | 7.0076 |
| 57 | 73.34 | 7.8872 | 73.35 | 7.8975 |
| 58 | 65.75 | 2.9469 | 65.76 | 2.9598 |
| 59 | 121.33 | 3.7370 | 121.34 | 3.7466 |
| 60 | 107.93 | 3.6804 | 107.95 | 3.6959 |
| 61 | 58.14 | -1.6125 | 58.18 | -1.5703 |
| 62 | 5.62 | 2.9457 | 6.25 | 3.5835 |
| 63 | 65.17 | -2.2859 | 65.18 | -2.2815 |
| 64 | 84.34 | -0.6528 | 84.34 | -0.6502 |
| 65 | 283.77 | 2.4783 | 284.23 | 2.9368 |
| 66 | 103.90 | -1.3388 | 103.90 | -1.3364 |
| 67 | 180.36 | -2.1573 | 180.36 | -2.1550 |
| 68 | 88.10 | 4.9951 | 88.10 | 4.9958 |
| 69 | 188.53 | 5.9421 | 188.56 | 5.9663 |
| 70 | 316.66 | 3.2375 | 316.91 | 3.4909 |
| 71 | 166.46 | 7.8069 | 166.69 | 8.0379 |
| 72 | 73.52 | -0.0500 | 73.53 | -0.0402 |
| 73 | 212.83 | -0.3398 | 213.34 | 0.1727 |
| 74 | 159.20 | -4.5786 | 159.21 | -4.5694 |
| 75 | 115.89 | -6.7338 | 115.94 | -6.6828 |
| 76 | 75.48 | 1.5558 | 75.48 | 1.5594 |
| 77 | 323.26 | -1.6942 | 324.79 | -0.1566 |
| 78 | 193.49 | 0.4443 | 193.50 | 0.4498 |
| 79 | 142.35 | -0.3620 | 142.36 | -0.3536 |
| 80 | 171.07 | -1.1497 | 171.08 | -1.1435 |
| 81 | 113.57 | 7.7481 | 113.57 | 7.7512 |
| 82 | 136.07 | 3.3479 | 136.07 | 3.3514 |
| 83 | 308.94 | -0.1647 | 309.34 | 0.2421 |
| 84 | 359.56 | -0.3657 | 359.93 | -0.0019 |
| 85 | 445.23 | -0.8528 | 446.01 | -0.0727 |
| 86 | 560.77 | -3.3325 | 562.08 | -2.0202 |
| 87 | 442.59 | 3.1534 | 443.36 | 3.9230 |
| 88 | 285.01 | 5.5925 | 285.33 | 5.9090 |
| 89 | 377.30 | 2.6431 | 377.98 | 3.3221 |
| 90 | 395.96 | 5.8206 | 396.27 | 6.1275 |
| 91 | 215.16 | 9.2729 | 215.32 | 9.4265 |
| 92 | 249.04 | 21.1577 | 249.25 | 21.3722 |
| 93 | 290.06 | 19.2090 | 290.45 | 19.5993 |
| 94 | 166.83 | 19.3974 | 167.02 | 19.5880 |
| 95 | 187.12 | 11.5905 | 187.27 | 11.7425 |
| 96 | 275.45 | 6.3554 | 276.02 | 6.9349 |
| 97 | 110.00 | 16.2171 | 110.32 | 16.5408 |
| 98 | 168.14 | 1.9057 | 168.38 | 2.1506 |
| 99 | 167.03 | 1.8987 | 167.55 | 2.4169 |
| MD | 2.85 | 3.37 | ||
| MAD | 5.66 | 5.67 | ||
| RMSD | 8.37 | 8.37 | ||