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.
| oTPSS | oTPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 312.76 | -2.1367 | 312.76 | -2.1367 |
| 2 | 126.37 | 3.0728 | 126.37 | 3.0728 |
| 3 | 207.04 | -7.8636 | 207.04 | -7.8636 |
| 4 | 199.95 | 9.5473 | 199.95 | 9.5473 |
| 5 | 266.72 | 7.1235 | 266.72 | 7.1235 |
| 6 | 342.72 | 7.4249 | 342.72 | 7.4249 |
| 7 | 318.70 | 4.8977 | 318.70 | 4.8977 |
| 8 | 404.39 | 2.6888 | 404.39 | 2.6888 |
| 9 | 117.99 | -0.5097 | 117.99 | -0.5097 |
| 10 | 170.99 | -5.3116 | 170.99 | -5.3116 |
| 11 | 140.58 | 2.5794 | 140.58 | 2.5794 |
| 12 | 190.22 | 2.2209 | 190.22 | 2.2209 |
| 13 | 244.69 | 2.7935 | 244.69 | 2.7935 |
| 14 | 238.03 | -0.9714 | 238.03 | -0.9714 |
| 15 | 298.66 | -0.4388 | 298.66 | -0.4388 |
| 16 | 285.85 | -10.4920 | 285.79 | -10.5519 |
| 17 | 230.72 | -4.9720 | 230.69 | -4.9952 |
| 18 | 301.51 | 0.5966 | 301.51 | 0.5966 |
| 19 | 287.86 | -4.7852 | 287.86 | -4.7892 |
| 20 | 369.16 | -2.1509 | 369.16 | -2.1513 |
| 21 | 248.47 | -6.9204 | 248.56 | -6.8240 |
| 22 | 237.17 | 3.0661 | 237.17 | 3.0661 |
| 23 | 230.12 | 3.7565 | 230.12 | 3.7548 |
| 24 | 223.54 | -4.2817 | 223.39 | -4.4350 |
| 25 | 237.89 | -1.4103 | 237.89 | -1.4104 |
| 26 | 292.23 | -2.2298 | 292.23 | -2.2303 |
| 27 | 256.72 | -7.8656 | 256.69 | -7.8938 |
| 28 | 235.01 | -8.6959 | 234.97 | -8.7356 |
| 29 | 316.63 | -6.3569 | 316.63 | -6.3568 |
| 30 | 351.71 | -7.6575 | 351.71 | -7.6576 |
| 31 | 283.23 | 5.4982 | 283.23 | 5.4986 |
| 32 | 243.56 | 0.7024 | 243.56 | 0.7025 |
| 33 | 218.24 | 2.5071 | 218.25 | 2.5090 |
| 34 | 258.18 | -6.9021 | 258.19 | -6.8966 |
| 35 | 285.70 | -6.0039 | 285.70 | -6.0019 |
| 36 | 256.13 | -5.0237 | 256.13 | -5.0232 |
| MD | -1.24 | -1.24 | ||
| MAD | 4.48 | 4.49 | ||
| RMSD | 5.26 | 5.26 | ||