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.
| rPW86PBE | rPW86PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 319.65 | 4.7462 | 319.65 | 4.7462 |
| 2 | 130.65 | 7.3488 | 130.65 | 7.3488 |
| 3 | 209.95 | -4.9475 | 209.95 | -4.9475 |
| 4 | 204.58 | 14.1767 | 204.58 | 14.1767 |
| 5 | 268.58 | 8.9772 | 268.58 | 8.9772 |
| 6 | 340.38 | 5.0777 | 340.38 | 5.0777 |
| 7 | 333.18 | 19.3774 | 333.18 | 19.3774 |
| 8 | 412.23 | 10.5294 | 412.23 | 10.5294 |
| 9 | 126.37 | 7.8694 | 126.37 | 7.8694 |
| 10 | 178.63 | 2.3276 | 178.63 | 2.3276 |
| 11 | 141.69 | 3.6942 | 141.69 | 3.6942 |
| 12 | 189.95 | 1.9539 | 189.95 | 1.9539 |
| 13 | 242.24 | 0.3421 | 242.24 | 0.3421 |
| 14 | 243.97 | 4.9693 | 243.97 | 4.9693 |
| 15 | 301.32 | 2.2218 | 301.32 | 2.2218 |
| 16 | 291.05 | -5.2898 | 291.02 | -5.3231 |
| 17 | 237.34 | 1.6522 | 237.33 | 1.6392 |
| 18 | 310.57 | 9.6533 | 310.57 | 9.6533 |
| 19 | 293.42 | 0.7699 | 293.42 | 0.7676 |
| 20 | 373.09 | 1.7831 | 373.09 | 1.7829 |
| 21 | 251.54 | -3.8445 | 251.60 | -3.7885 |
| 22 | 236.73 | 2.6207 | 236.73 | 2.6207 |
| 23 | 230.97 | 4.6011 | 230.97 | 4.6001 |
| 24 | 227.85 | 0.0265 | 227.77 | -0.0566 |
| 25 | 241.73 | 2.4282 | 241.73 | 2.4281 |
| 26 | 293.70 | -0.7621 | 293.70 | -0.7624 |
| 27 | 261.30 | -3.2890 | 261.28 | -3.3048 |
| 28 | 240.19 | -3.5178 | 240.17 | -3.5396 |
| 29 | 323.29 | 0.3074 | 323.29 | 0.3074 |
| 30 | 357.02 | -2.3416 | 357.02 | -2.3416 |
| 31 | 284.85 | 7.1209 | 284.85 | 7.1210 |
| 32 | 242.47 | -0.3825 | 242.47 | -0.3825 |
| 33 | 218.68 | 2.9414 | 218.68 | 2.9425 |
| 34 | 258.57 | -6.5174 | 258.57 | -6.5142 |
| 35 | 287.27 | -4.4265 | 287.27 | -4.4253 |
| 36 | 261.49 | 0.3414 | 261.49 | 0.3417 |
| MD | 2.57 | 2.57 | ||
| MAD | 4.53 | 4.53 | ||
| RMSD | 6.09 | 6.09 | ||