All results were obtained with the def2-TZVPP and def2-QZVP basis sets and extrapolated to the CBS limit.
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.
| HF | HF-D3 | HF-D3(BJ) | ||||
|---|---|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 313.77 | -1.1292 | 313.77 | -1.1292 | 313.77 | -1.1292 |
| 2 | 123.21 | -0.0937 | 123.21 | -0.0937 | 123.21 | -0.0937 |
| 3 | 185.48 | -29.4192 | 185.48 | -29.4192 | 185.48 | -29.4192 |
| 4 | 185.48 | -4.9225 | 185.48 | -4.9225 | 185.48 | -4.9225 |
| 5 | 249.06 | -10.5370 | 249.06 | -10.5370 | 249.06 | -10.5370 |
| 6 | 320.40 | -14.9041 | 320.40 | -14.9041 | 320.40 | -14.9041 |
| 7 | 277.26 | -36.5402 | 277.26 | -36.5402 | 277.26 | -36.5402 |
| 8 | 360.90 | -40.8017 | 360.90 | -40.8017 | 360.90 | -40.8017 |
| 9 | 114.26 | -4.2407 | 114.26 | -4.2407 | 114.26 | -4.2407 |
| 10 | 152.30 | -24.0031 | 152.30 | -24.0031 | 152.30 | -24.0031 |
| 11 | 129.42 | -8.5826 | 129.42 | -8.5826 | 129.42 | -8.5826 |
| 12 | 176.10 | -11.9019 | 176.10 | -11.9019 | 176.10 | -11.9019 |
| 13 | 228.44 | -13.4565 | 228.44 | -13.4565 | 228.44 | -13.4565 |
| 14 | 212.99 | -26.0060 | 212.99 | -26.0060 | 212.99 | -26.0060 |
| 15 | 271.23 | -27.8718 | 271.23 | -27.8718 | 271.23 | -27.8718 |
| 16 | 275.75 | -20.5921 | 275.68 | -20.6574 | 275.93 | -20.4079 |
| 17 | 198.78 | -36.9069 | 198.76 | -36.9324 | 198.96 | -36.7303 |
| 18 | 261.78 | -39.1332 | 261.78 | -39.1332 | 261.78 | -39.1331 |
| 19 | 252.31 | -40.3411 | 252.30 | -40.3456 | 252.34 | -40.3055 |
| 20 | 328.39 | -42.9202 | 328.39 | -42.9206 | 328.39 | -42.9188 |
| 21 | 234.06 | -21.3306 | 234.17 | -21.2183 | 232.45 | -22.9334 |
| 22 | 222.68 | -11.4263 | 222.68 | -11.4264 | 222.68 | -11.4241 |
| 23 | 215.14 | -11.2239 | 215.14 | -11.2257 | 215.15 | -11.2151 |
| 24 | 197.00 | -30.8210 | 196.84 | -30.9837 | 197.44 | -30.3800 |
| 25 | 211.63 | -27.6688 | 211.63 | -27.6690 | 211.64 | -27.6627 |
| 26 | 265.44 | -29.0192 | 265.44 | -29.0197 | 265.45 | -29.0103 |
| 27 | 225.96 | -38.6245 | 225.93 | -38.6562 | 226.14 | -38.4480 |
| 28 | 204.86 | -38.8471 | 204.82 | -38.8875 | 205.24 | -38.4711 |
| 29 | 299.59 | -23.3980 | 299.59 | -23.3979 | 299.59 | -23.3998 |
| 30 | 361.50 | 2.1348 | 361.50 | 2.1348 | 361.50 | 2.1364 |
| 31 | 279.98 | 2.2511 | 279.98 | 2.2514 | 279.97 | 2.2400 |
| 32 | 231.94 | -10.9186 | 231.94 | -10.9185 | 231.93 | -10.9256 |
| 33 | 213.37 | -2.3697 | 213.37 | -2.3676 | 213.19 | -2.5476 |
| 34 | 250.35 | -14.7298 | 250.36 | -14.7235 | 250.07 | -15.0175 |
| 35 | 269.69 | -22.0071 | 269.69 | -22.0048 | 269.63 | -22.0724 |
| 36 | 226.82 | -34.3306 | 226.82 | -34.3300 | 226.79 | -34.3633 |
| MD | -20.74 | -20.75 | -20.76 | |||
| MAD | 20.98 | 20.99 | 21.00 | |||
| RMSD | 24.88 | 24.89 | 24.88 | |||