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 | 10.46 | -7.6832 | 10.06 | -8.0798 |
| 2 | 64.56 | -18.6606 | 64.02 | -19.1965 |
| 3 | 30.81 | -11.3736 | 30.71 | -11.4688 |
| 4 | 30.81 | -11.3736 | 30.71 | -11.4688 |
| 5 | 9.72 | -8.2828 | 9.63 | -8.3690 |
| 6 | 9.72 | -8.2828 | 9.63 | -8.3690 |
| 7 | 18.98 | -11.3960 | 18.41 | -11.9745 |
| 8 | 49.65 | -7.3654 | 48.64 | -8.3837 |
| 9 | -11.01 | -13.2758 | -11.20 | -13.4683 |
| 10 | 90.94 | -15.2422 | 90.74 | -15.4375 |
| 11 | -2.49 | -9.9240 | -3.90 | -11.3323 |
| 12 | 46.85 | -13.3190 | 45.88 | -14.2917 |
| 13 | -9.10 | -8.7596 | -10.07 | -9.7276 |
| 14 | -9.10 | -8.7596 | -10.07 | -9.7276 |
| 15 | 6.17 | -7.2100 | 6.49 | -6.8871 |
| 16 | 6.17 | -7.2100 | 6.49 | -6.8871 |
| 17 | -4.64 | -7.7391 | -6.21 | -9.3086 |
| 18 | -4.64 | -7.7391 | -6.21 | -9.3086 |
| 19 | 5.84 | -7.7734 | 5.91 | -7.6985 |
| 20 | 5.84 | -7.7734 | 5.91 | -7.6985 |
| 21 | -21.99 | -9.4465 | -23.25 | -10.7074 |
| 22 | 15.17 | -4.9390 | 13.81 | -6.2953 |
| 23 | -2.69 | -5.5804 | -2.59 | -5.4830 |
| 24 | 23.62 | -5.9971 | 23.79 | -5.8272 |
| 25 | -12.11 | -9.3266 | -13.38 | -10.5982 |
| 26 | 8.86 | -8.4665 | 7.79 | -9.5435 |
| 27 | 2.12 | -8.8392 | 2.11 | -8.8482 |
| 28 | 42.25 | -4.9493 | 41.88 | -5.3183 |
| 29 | 4.33 | -10.3572 | 4.22 | -10.4667 |
| 30 | 8.17 | -2.5461 | 8.09 | -2.6301 |
| 31 | -3.73 | -6.8975 | -4.16 | -7.3319 |
| 32 | 23.01 | 0.3318 | 22.69 | 0.0128 |
| 33 | -3.06 | -4.7764 | -3.75 | -5.4740 |
| 34 | 41.41 | -0.3435 | 41.02 | -0.7323 |
| 35 | 4.91 | -1.9365 | 2.68 | -4.1693 |
| 36 | 27.94 | -5.0263 | 27.56 | -5.4052 |
| 37 | 47.43 | -0.7300 | 47.51 | -0.6467 |
| 38 | 33.01 | -0.1017 | 33.07 | -0.0378 |
| 39 | -1.37 | -7.0681 | -1.54 | -7.2366 |
| 40 | 1.78 | -6.9170 | 1.61 | -7.0869 |
| 41 | -1.61 | -6.7135 | -1.92 | -7.0221 |
| 42 | 11.32 | -9.8753 | 11.02 | -10.1793 |
| 43 | 7.51 | -4.5903 | 6.90 | -5.2026 |
| 44 | 6.04 | -9.2579 | 5.45 | -9.8455 |
| 45 | -0.61 | -7.3064 | -1.61 | -8.3056 |
| 46 | 13.80 | -5.8005 | 12.78 | -6.8199 |
| 47 | 0.93 | -8.6666 | 0.88 | -8.7163 |
| 48 | 0.93 | -8.6666 | 0.88 | -8.7163 |
| 49 | -6.84 | -10.0419 | -7.81 | -11.0143 |
| 50 | 4.36 | -8.3366 | 3.38 | -9.3207 |
| 51 | -1.40 | -3.1040 | -2.59 | -4.2889 |
| 52 | 0.28 | -7.6205 | -0.88 | -8.7821 |
| 53 | -3.82 | -7.2167 | -5.08 | -8.4814 |
| 54 | 15.59 | -4.3117 | 13.97 | -5.9319 |
| 55 | -8.39 | -10.1892 | -8.69 | -10.4913 |
| 56 | 22.86 | -10.5385 | 22.56 | -10.8403 |
| 57 | 4.17 | -9.5325 | 3.43 | -10.2720 |
| 58 | 3.62 | -4.4797 | 2.86 | -5.2436 |
| 59 | -4.11 | -7.2090 | -4.49 | -7.5938 |
| 60 | 20.14 | -3.0558 | 19.66 | -3.5439 |
| 61 | 1.22 | -9.4794 | 1.02 | -9.6841 |
| 62 | 3.24 | -9.8645 | 3.03 | -10.0696 |
| 63 | -3.57 | -7.0737 | -4.00 | -7.4993 |
| 64 | 11.92 | -5.3791 | 11.46 | -5.8360 |
| 65 | -3.27 | -13.0712 | -3.42 | -13.2163 |
| 66 | -2.13 | -12.5349 | -2.28 | -12.6811 |
| 67 | 4.58 | -3.4243 | 3.57 | -4.4306 |
| 68 | 14.64 | -7.7638 | 13.65 | -8.7524 |
| 69 | 6.90 | -0.5989 | 5.28 | -2.2241 |
| 70 | 11.96 | -6.3373 | 10.69 | -7.6098 |
| 71 | 6.10 | -4.2997 | 4.59 | -5.8147 |
| 72 | 14.30 | -3.1000 | 12.44 | -4.9586 |
| 73 | 8.70 | -5.7960 | 7.50 | -6.9965 |
| 74 | 11.90 | -5.8953 | 10.70 | -7.1043 |
| 75 | 34.06 | -4.3398 | 33.80 | -4.6021 |
| 76 | 34.06 | -4.3398 | 33.80 | -4.6021 |
| MD | -7.27 | -7.89 | ||
| MAD | 7.28 | 7.89 | ||
| RMSD | 8.07 | 8.60 | ||