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.
| B3PW91 | B3PW91-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 316.40 | 1.4963 | 316.40 | 1.4963 |
| 2 | 128.39 | 5.0899 | 128.39 | 5.0899 |
| 3 | 207.53 | -7.3745 | 207.53 | -7.3745 |
| 4 | 200.93 | 10.5279 | 200.93 | 10.5279 |
| 5 | 267.04 | 7.4375 | 267.04 | 7.4375 |
| 6 | 340.61 | 5.3122 | 340.61 | 5.3122 |
| 7 | 321.74 | 7.9378 | 321.74 | 7.9378 |
| 8 | 405.23 | 3.5260 | 405.23 | 3.5260 |
| 9 | 121.68 | 3.1787 | 121.68 | 3.1787 |
| 10 | 173.90 | -2.4022 | 173.90 | -2.4022 |
| 11 | 141.30 | 3.2980 | 141.30 | 3.2980 |
| 12 | 190.12 | 2.1190 | 190.12 | 2.1190 |
| 13 | 243.29 | 1.3858 | 243.29 | 1.3858 |
| 14 | 241.79 | 2.7937 | 241.79 | 2.7937 |
| 15 | 300.43 | 1.3261 | 300.43 | 1.3261 |
| 16 | 291.22 | -5.1234 | 291.15 | -5.1884 |
| 17 | 234.01 | -1.6758 | 233.99 | -1.7012 |
| 18 | 303.74 | 2.8234 | 303.74 | 2.8234 |
| 19 | 290.22 | -2.4238 | 290.22 | -2.4283 |
| 20 | 369.85 | -1.4653 | 369.85 | -1.4657 |
| 21 | 251.96 | -3.4258 | 252.08 | -3.3114 |
| 22 | 237.47 | 3.3642 | 237.47 | 3.3642 |
| 23 | 231.07 | 4.6980 | 231.06 | 4.6962 |
| 24 | 225.69 | -2.1312 | 225.53 | -2.2914 |
| 25 | 240.35 | 1.0487 | 240.35 | 1.0485 |
| 26 | 293.65 | -0.8093 | 293.65 | -0.8098 |
| 27 | 259.34 | -5.2472 | 259.31 | -5.2790 |
| 28 | 238.26 | -5.4521 | 238.22 | -5.4912 |
| 29 | 323.44 | 0.4508 | 323.44 | 0.4508 |
| 30 | 363.14 | 3.7768 | 363.14 | 3.7768 |
| 31 | 286.27 | 8.5440 | 286.27 | 8.5444 |
| 32 | 241.47 | -1.3835 | 241.47 | -1.3835 |
| 33 | 220.74 | 5.0058 | 220.74 | 5.0078 |
| 34 | 261.35 | -3.7312 | 261.36 | -3.7249 |
| 35 | 288.77 | -2.9328 | 288.77 | -2.9305 |
| 36 | 261.10 | -0.0559 | 261.10 | -0.0553 |
| MD | 1.10 | 1.09 | ||
| MAD | 3.63 | 3.64 | ||
| RMSD | 4.36 | 4.37 | ||