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.
| SPW92 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 674.17 | 67.1498 |
| 2 | 471.08 | 60.1080 |
| 3 | 548.02 | 77.0547 |
| 4 | 793.50 | 80.4200 |
| 5 | 398.40 | 54.6462 |
| 6 | 600.34 | 98.2965 |
| 7 | 556.02 | 73.7448 |
| 8 | 542.72 | 68.0876 |
| 9 | 660.51 | 78.2067 |
| 10 | 324.48 | 65.7001 |
| 11 | 278.87 | 54.0080 |
| 12 | 356.85 | 60.3177 |
| 13 | 515.27 | 76.9913 |
| 14 | 223.78 | 89.0605 |
| 15 | 275.67 | 123.3024 |
| 16 | 481.16 | 50.1944 |
| 17 | 579.55 | 43.6626 |
| 18 | 367.02 | 76.4357 |
| 19 | 335.96 | 75.3416 |
| 20 | 456.18 | 109.2444 |
| 21 | 409.09 | 73.3373 |
| 22 | 343.89 | 63.1122 |
| 23 | 275.98 | 67.1994 |
| 24 | 225.19 | 56.8283 |
| 25 | 317.45 | 83.0961 |
| 26 | 253.34 | 28.0699 |
| 27 | 228.00 | 50.6361 |
| 28 | 343.57 | 30.9233 |
| 29 | 347.31 | 61.8560 |
| 30 | 212.42 | 84.2977 |
| 31 | 202.98 | 76.5851 |
| 32 | 159.17 | 57.7051 |
| 33 | 113.06 | 3.5668 |
| 34 | 123.81 | 16.5952 |
| 35 | 161.67 | 20.0334 |
| 36 | 265.90 | 32.9317 |
| 37 | 92.26 | 8.0417 |
| 38 | 212.54 | 21.7970 |
| 39 | 338.92 | 31.0468 |
| 40 | 462.07 | 41.6495 |
| 41 | 309.27 | 43.1098 |
| 42 | 459.82 | 54.2999 |
| 43 | 336.93 | 38.9130 |
| 44 | 167.35 | 20.3333 |
| 45 | 267.33 | 38.8515 |
| 46 | 299.04 | 39.3084 |
| 47 | 219.56 | 38.2122 |
| 48 | 198.76 | 46.0126 |
| 49 | 174.59 | 53.7706 |
| 50 | 96.86 | 43.7790 |
| 51 | 77.92 | 38.8796 |
| 52 | 269.89 | 27.6214 |
| 53 | 99.60 | 11.8748 |
| 54 | 206.39 | 22.4762 |
| 55 | 120.30 | 12.7986 |
| 56 | 167.52 | 41.0517 |
| 57 | 104.34 | 38.8891 |
| 58 | 95.17 | 32.3707 |
| 59 | 144.02 | 26.4289 |
| 60 | 135.13 | 30.8779 |
| 61 | 82.51 | 22.7637 |
| 62 | 12.62 | 9.9477 |
| 63 | 88.70 | 21.2433 |
| 64 | 89.82 | 4.8252 |
| 65 | 303.80 | 22.5093 |
| 66 | 133.02 | 27.7821 |
| 67 | 210.60 | 28.0794 |
| 68 | 95.17 | 12.0671 |
| 69 | 207.54 | 24.9456 |
| 70 | 360.84 | 47.4178 |
| 71 | 211.11 | 52.4634 |
| 72 | 77.43 | 3.8553 |
| 73 | 224.88 | 11.7082 |
| 74 | 183.50 | 19.7162 |
| 75 | 134.76 | 12.1390 |
| 76 | 80.48 | 6.5551 |
| 77 | 347.19 | 22.2367 |
| 78 | 224.23 | 31.1794 |
| 79 | 167.04 | 24.3288 |
| 80 | 201.96 | 29.7376 |
| 81 | 136.89 | 31.0704 |
| 82 | 167.93 | 35.2057 |
| 83 | 351.86 | 42.7634 |
| 84 | 410.91 | 50.9795 |
| 85 | 506.86 | 60.7751 |
| 86 | 632.08 | 67.9783 |
| 87 | 503.78 | 64.3353 |
| 88 | 332.76 | 53.3408 |
| 89 | 433.56 | 58.8971 |
| 90 | 473.13 | 82.9894 |
| 91 | 260.68 | 54.7927 |
| 92 | 323.45 | 95.5692 |
| 93 | 361.92 | 91.0672 |
| 94 | 241.67 | 94.2357 |
| 95 | 235.35 | 59.8174 |
| 96 | 334.64 | 65.5538 |
| 97 | 170.88 | 77.0959 |
| 98 | 210.93 | 44.6960 |
| 99 | 202.78 | 37.6530 |
| MD | 47.43 | |
| MAD | 47.43 | |
| RMSD | 54.05 | |