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.
| revPBE38 | revPBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 17.02 | -1.1217 | 16.61 | -1.5312 |
| 2 | 80.86 | -2.3556 | 80.32 | -2.9006 |
| 3 | 39.70 | -2.4756 | 39.60 | -2.5798 |
| 4 | 39.70 | -2.4756 | 39.60 | -2.5798 |
| 5 | 16.30 | -1.7039 | 16.21 | -1.7880 |
| 6 | 16.30 | -1.7039 | 16.21 | -1.7880 |
| 7 | 30.13 | -0.2515 | 29.55 | -0.8278 |
| 8 | 56.92 | -0.1046 | 55.91 | -1.1090 |
| 9 | -1.37 | -3.6421 | -1.54 | -3.8150 |
| 10 | 108.58 | 2.4017 | 108.41 | 2.2259 |
| 11 | 6.90 | -0.5296 | 5.54 | -1.8889 |
| 12 | 60.20 | 0.0322 | 59.27 | -0.9031 |
| 13 | -0.11 | 0.2310 | -1.06 | -0.7171 |
| 14 | -0.11 | 0.2310 | -1.06 | -0.7171 |
| 15 | 13.53 | 0.1524 | 13.88 | 0.4996 |
| 16 | 13.53 | 0.1524 | 13.88 | 0.4996 |
| 17 | 3.61 | 0.5085 | 2.13 | -0.9721 |
| 18 | 3.61 | 0.5085 | 2.13 | -0.9721 |
| 19 | 13.07 | -0.5447 | 13.17 | -0.4437 |
| 20 | 13.07 | -0.5447 | 13.17 | -0.4437 |
| 21 | -13.84 | -1.2997 | -15.07 | -2.5274 |
| 22 | 23.90 | 3.7894 | 22.59 | 2.4848 |
| 23 | 2.34 | -0.5465 | 2.47 | -0.4222 |
| 24 | 31.92 | 2.2991 | 32.09 | 2.4715 |
| 25 | -3.26 | -0.4804 | -4.54 | -1.7609 |
| 26 | 19.26 | 1.9308 | 18.21 | 0.8754 |
| 27 | 10.01 | -0.9499 | 9.97 | -0.9918 |
| 28 | 51.39 | 4.1936 | 51.01 | 3.8055 |
| 29 | 10.97 | -3.7244 | 10.85 | -3.8372 |
| 30 | 12.89 | 2.1671 | 12.80 | 2.0806 |
| 31 | 1.84 | -1.3311 | 1.39 | -1.7770 |
| 32 | 25.44 | 2.7575 | 25.11 | 2.4253 |
| 33 | 1.57 | -0.1526 | 0.85 | -0.8664 |
| 34 | 46.39 | 4.6361 | 46.00 | 4.2457 |
| 35 | 6.87 | 0.0221 | 4.63 | -2.2217 |
| 36 | 35.67 | 2.7001 | 35.32 | 2.3546 |
| 37 | 46.68 | -1.4793 | 46.77 | -1.3935 |
| 38 | 33.58 | 0.4742 | 33.65 | 0.5384 |
| 39 | 4.12 | -1.5848 | 3.96 | -1.7447 |
| 40 | 6.22 | -2.4755 | 6.06 | -2.6368 |
| 41 | 5.57 | 0.4697 | 5.25 | 0.1493 |
| 42 | 18.39 | -2.8072 | 18.08 | -3.1226 |
| 43 | 10.53 | -1.5735 | 9.87 | -2.2252 |
| 44 | 13.25 | -2.0478 | 12.63 | -2.6726 |
| 45 | 7.76 | 1.0606 | 6.80 | 0.1017 |
| 46 | 17.86 | -1.7419 | 16.88 | -2.7229 |
| 47 | 7.36 | -2.2381 | 7.31 | -2.2922 |
| 48 | 7.36 | -2.2381 | 7.31 | -2.2922 |
| 49 | 5.06 | 1.8566 | 4.06 | 0.8581 |
| 50 | 13.35 | 0.6475 | 12.34 | -0.3638 |
| 51 | 1.32 | -0.3810 | 0.20 | -1.5029 |
| 52 | 6.15 | -1.7461 | 5.06 | -2.8423 |
| 53 | 5.10 | 1.7015 | 3.91 | 0.5080 |
| 54 | 19.39 | -0.5123 | 17.80 | -2.1041 |
| 55 | 1.04 | -0.7602 | 0.74 | -1.0593 |
| 56 | 27.97 | -5.4277 | 27.67 | -5.7266 |
| 57 | 13.91 | 0.2116 | 13.21 | -0.4875 |
| 58 | 7.89 | -0.2059 | 7.17 | -0.9316 |
| 59 | 2.02 | -1.0846 | 1.64 | -1.4599 |
| 60 | 23.77 | 0.5682 | 23.28 | 0.0806 |
| 61 | 8.74 | -1.9614 | 8.54 | -2.1633 |
| 62 | 12.03 | -1.0696 | 11.83 | -1.2718 |
| 63 | 2.82 | -0.6805 | 2.40 | -1.0994 |
| 64 | 16.24 | -1.0551 | 15.79 | -1.5080 |
| 65 | 10.00 | 0.2034 | 9.87 | 0.0679 |
| 66 | 8.82 | -1.5791 | 8.68 | -1.7156 |
| 67 | 8.92 | 0.9237 | 7.91 | -0.0890 |
| 68 | 21.40 | -1.0024 | 20.40 | -1.9959 |
| 69 | 10.69 | 3.1942 | 9.05 | 1.5543 |
| 70 | 18.98 | 0.6794 | 17.73 | -0.5650 |
| 71 | 12.47 | 2.0677 | 10.98 | 0.5828 |
| 72 | 18.46 | 1.0629 | 16.59 | -0.8074 |
| 73 | 14.82 | 0.3218 | 13.62 | -0.8799 |
| 74 | 16.63 | -1.1716 | 15.42 | -2.3826 |
| 75 | 39.32 | 0.9242 | 39.10 | 0.6993 |
| 76 | 39.32 | 0.9242 | 39.10 | 0.6993 |
| MD | -0.22 | -0.82 | ||
| MAD | 1.43 | 1.61 | ||
| RMSD | 1.84 | 1.95 | ||