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.
| OLYP | OLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 603.54 | -3.4791 | 610.10 | 3.0821 |
| 2 | 406.32 | -4.6530 | 408.47 | -2.5021 |
| 3 | 462.73 | -8.2405 | 464.78 | -6.1897 |
| 4 | 711.53 | -1.5549 | 717.21 | 4.1314 |
| 5 | 348.31 | 4.5596 | 349.67 | 5.9197 |
| 6 | 506.20 | 4.1639 | 508.24 | 6.2020 |
| 7 | 486.09 | 3.8125 | 489.12 | 6.8410 |
| 8 | 478.00 | 3.3651 | 481.38 | 6.7516 |
| 9 | 582.55 | 0.2519 | 586.90 | 4.5967 |
| 10 | 263.39 | 4.6096 | 264.04 | 5.2568 |
| 11 | 233.14 | 8.2805 | 233.50 | 8.6402 |
| 12 | 301.53 | 5.0050 | 302.25 | 5.7177 |
| 13 | 441.46 | 3.1848 | 444.43 | 6.1479 |
| 14 | 158.29 | 23.5721 | 159.25 | 24.5331 |
| 15 | 182.31 | 29.9413 | 184.20 | 31.8293 |
| 16 | 414.95 | -16.0209 | 416.00 | -14.9695 |
| 17 | 524.33 | -11.5595 | 528.97 | -6.9210 |
| 18 | 290.76 | 0.1751 | 291.37 | 0.7945 |
| 19 | 264.23 | 3.6064 | 265.01 | 4.3923 |
| 20 | 352.43 | 5.4890 | 354.75 | 7.8056 |
| 21 | 343.10 | 7.3461 | 344.10 | 8.3512 |
| 22 | 286.66 | 5.8775 | 288.12 | 7.3426 |
| 23 | 213.76 | 4.9763 | 214.81 | 6.0266 |
| 24 | 172.11 | 3.7549 | 173.70 | 5.3444 |
| 25 | 236.99 | 2.6384 | 241.53 | 7.1816 |
| 26 | 219.65 | -5.6218 | 220.87 | -4.4027 |
| 27 | 181.07 | 3.7059 | 182.58 | 5.2159 |
| 28 | 293.19 | -19.4553 | 296.91 | -15.7353 |
| 29 | 288.07 | 2.6208 | 289.47 | 4.0231 |
| 30 | 145.06 | 16.9411 | 145.86 | 17.7437 |
| 31 | 144.93 | 18.5383 | 146.48 | 20.0878 |
| 32 | 104.54 | 3.0756 | 106.06 | 4.5951 |
| 33 | 111.13 | 1.6431 | 111.13 | 1.6436 |
| 34 | 108.25 | 1.0417 | 108.26 | 1.0463 |
| 35 | 142.64 | 1.0010 | 142.65 | 1.0052 |
| 36 | 233.41 | 0.4431 | 233.49 | 0.5244 |
| 37 | 84.46 | 0.2418 | 84.47 | 0.2470 |
| 38 | 193.40 | 2.6633 | 193.78 | 3.0363 |
| 39 | 309.73 | 1.8593 | 310.65 | 2.7750 |
| 40 | 421.30 | 0.8794 | 422.71 | 2.2930 |
| 41 | 266.23 | 0.0706 | 266.96 | 0.8024 |
| 42 | 404.55 | -0.9738 | 405.80 | 0.2833 |
| 43 | 299.95 | 1.9329 | 300.33 | 2.3143 |
| 44 | 133.19 | -13.8262 | 133.20 | -13.8223 |
| 45 | 228.54 | 0.0563 | 228.54 | 0.0596 |
| 46 | 259.05 | -0.6841 | 259.05 | -0.6785 |
| 47 | 184.61 | 3.2571 | 184.61 | 3.2620 |
| 48 | 159.88 | 7.1271 | 159.88 | 7.1345 |
| 49 | 135.57 | 14.7497 | 135.58 | 14.7585 |
| 50 | 63.48 | 10.4035 | 63.52 | 10.4376 |
| 51 | 46.04 | 7.0014 | 46.09 | 7.0482 |
| 52 | 242.78 | 0.5079 | 243.96 | 1.6889 |
| 53 | 88.59 | 0.8597 | 88.60 | 0.8748 |
| 54 | 183.80 | -0.1073 | 184.17 | 0.2644 |
| 55 | 107.56 | 0.0631 | 107.58 | 0.0815 |
| 56 | 133.44 | 6.9659 | 133.45 | 6.9835 |
| 57 | 73.17 | 7.7243 | 73.22 | 7.7711 |
| 58 | 66.20 | 3.4028 | 66.26 | 3.4623 |
| 59 | 115.95 | -1.6417 | 115.99 | -1.6007 |
| 60 | 108.90 | 4.6467 | 108.96 | 4.7133 |
| 61 | 59.47 | -0.2754 | 59.66 | -0.0930 |
| 62 | 5.17 | 2.5036 | 7.56 | 4.8868 |
| 63 | 68.69 | 1.2273 | 68.71 | 1.2473 |
| 64 | 82.73 | -2.2594 | 82.74 | -2.2475 |
| 65 | 280.83 | -0.4599 | 282.01 | 0.7159 |
| 66 | 99.38 | -5.8575 | 99.39 | -5.8469 |
| 67 | 180.41 | -2.1069 | 180.42 | -2.0965 |
| 68 | 86.17 | 3.0689 | 86.17 | 3.0722 |
| 69 | 185.57 | 2.9847 | 185.70 | 3.1054 |
| 70 | 313.86 | 0.4358 | 314.50 | 1.0821 |
| 71 | 164.51 | 5.8649 | 165.27 | 6.6183 |
| 72 | 71.57 | -2.0035 | 71.61 | -1.9600 |
| 73 | 209.45 | -3.7220 | 209.99 | -3.1753 |
| 74 | 157.36 | -6.4152 | 157.40 | -6.3768 |
| 75 | 116.02 | -6.5981 | 116.22 | -6.3985 |
| 76 | 73.91 | -0.0098 | 73.93 | 0.0070 |
| 77 | 319.64 | -5.3118 | 321.49 | -3.4638 |
| 78 | 188.42 | -4.6253 | 188.45 | -4.6016 |
| 79 | 140.63 | -2.0831 | 140.66 | -2.0467 |
| 80 | 171.63 | -0.5907 | 171.66 | -0.5634 |
| 81 | 110.43 | 4.6056 | 110.44 | 4.6198 |
| 82 | 137.70 | 4.9832 | 137.72 | 4.9997 |
| 83 | 304.92 | -4.1767 | 305.35 | -3.7488 |
| 84 | 360.63 | 0.6964 | 362.03 | 2.1043 |
| 85 | 448.91 | 2.8337 | 450.98 | 4.9008 |
| 86 | 563.96 | -0.1407 | 567.11 | 3.0071 |
| 87 | 441.85 | 2.4130 | 443.90 | 4.4612 |
| 88 | 285.59 | 6.1683 | 286.39 | 6.9746 |
| 89 | 377.76 | 3.1023 | 379.66 | 4.9993 |
| 90 | 398.10 | 7.9570 | 398.87 | 8.7285 |
| 91 | 212.00 | 6.1082 | 212.59 | 6.7005 |
| 92 | 249.44 | 21.5628 | 250.14 | 22.2626 |
| 93 | 288.23 | 17.3848 | 289.23 | 18.3803 |
| 94 | 165.58 | 18.1541 | 166.25 | 18.8188 |
| 95 | 185.51 | 9.9810 | 186.10 | 10.5724 |
| 96 | 273.01 | 3.9247 | 274.51 | 5.4187 |
| 97 | 108.34 | 14.5637 | 109.11 | 15.3285 |
| 98 | 167.94 | 1.7054 | 168.82 | 2.5856 |
| 99 | 167.85 | 2.7167 | 168.82 | 3.6904 |
| MD | 2.61 | 3.67 | ||
| MAD | 5.33 | 5.88 | ||
| RMSD | 7.85 | 8.20 | ||