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. J. Chem. Theory Comput. 2011, 7, 291-309.
| B2PLYP | B2PLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 16.84 | -1.3049 | 16.64 | -1.4975 |
| 2 | 76.75 | -6.4672 | 76.48 | -6.7442 |
| 3 | 37.69 | -4.4941 | 37.63 | -4.5481 |
| 4 | 37.69 | -4.4941 | 37.63 | -4.5481 |
| 5 | 15.83 | -2.1736 | 15.79 | -2.2053 |
| 6 | 15.83 | -2.1736 | 15.79 | -2.2053 |
| 7 | 26.79 | -3.5945 | 26.50 | -3.8805 |
| 8 | 53.00 | -4.0239 | 52.45 | -4.5749 |
| 9 | 1.47 | -0.8012 | 1.39 | -0.8849 |
| 10 | 105.24 | -0.9365 | 105.16 | -1.0219 |
| 11 | 3.67 | -3.7596 | 2.97 | -4.4650 |
| 12 | 56.36 | -3.8051 | 55.92 | -4.2482 |
| 13 | -5.19 | -4.8463 | -5.75 | -5.4079 |
| 14 | -5.19 | -4.8463 | -5.75 | -5.4079 |
| 15 | 10.43 | -2.9527 | 10.55 | -2.8266 |
| 16 | 10.43 | -2.9527 | 10.55 | -2.8266 |
| 17 | 0.12 | -2.9764 | -0.77 | -3.8746 |
| 18 | 0.12 | -2.9764 | -0.77 | -3.8746 |
| 19 | 10.71 | -2.8961 | 10.67 | -2.9406 |
| 20 | 10.71 | -2.8961 | 10.67 | -2.9406 |
| 21 | -17.09 | -4.5453 | -17.81 | -5.2667 |
| 22 | 18.57 | -1.5443 | 17.78 | -2.3273 |
| 23 | 0.85 | -2.0375 | 0.87 | -2.0228 |
| 24 | 27.87 | -1.7467 | 27.87 | -1.7454 |
| 25 | -8.16 | -5.3845 | -8.88 | -6.0950 |
| 26 | 13.09 | -4.2399 | 12.47 | -4.8634 |
| 27 | 7.07 | -3.8879 | 7.01 | -3.9481 |
| 28 | 46.38 | -0.8205 | 46.11 | -1.0947 |
| 29 | 12.36 | -2.3296 | 12.30 | -2.3947 |
| 30 | 10.64 | -0.0801 | 10.59 | -0.1300 |
| 31 | 1.72 | -1.4464 | 1.50 | -1.6747 |
| 32 | 24.06 | 1.3835 | 23.90 | 1.2247 |
| 33 | 1.85 | 0.1258 | 1.48 | -0.2377 |
| 34 | 42.59 | 0.8406 | 42.37 | 0.6190 |
| 35 | 7.22 | 0.3689 | 6.13 | -0.7178 |
| 36 | 32.31 | -0.6575 | 32.12 | -0.8525 |
| 37 | 48.90 | 0.7350 | 48.94 | 0.7844 |
| 38 | 33.51 | 0.4028 | 33.55 | 0.4412 |
| 39 | 2.92 | -2.7834 | 2.81 | -2.8862 |
| 40 | 6.02 | -2.6843 | 5.91 | -2.7880 |
| 41 | 3.12 | -1.9750 | 2.95 | -2.1539 |
| 42 | 18.41 | -2.7870 | 18.24 | -2.9633 |
| 43 | 10.25 | -1.8466 | 9.97 | -2.1300 |
| 44 | 12.88 | -2.4247 | 12.61 | -2.6937 |
| 45 | 4.34 | -2.3597 | 3.89 | -2.8052 |
| 46 | 17.01 | -2.5936 | 16.55 | -3.0509 |
| 47 | 7.14 | -2.4638 | 7.11 | -2.4929 |
| 48 | 7.14 | -2.4638 | 7.11 | -2.4929 |
| 49 | 0.50 | -2.7045 | 0.02 | -3.1847 |
| 50 | 10.31 | -2.3876 | 9.83 | -2.8746 |
| 51 | 0.28 | -1.4248 | -0.29 | -1.9934 |
| 52 | 6.00 | -1.9039 | 5.44 | -2.4588 |
| 53 | 1.57 | -1.8290 | 1.00 | -2.4002 |
| 54 | 18.33 | -1.5725 | 17.57 | -2.3319 |
| 55 | -1.18 | -2.9797 | -1.36 | -3.1574 |
| 56 | 29.90 | -3.5021 | 29.72 | -3.6796 |
| 57 | 11.39 | -2.3129 | 11.06 | -2.6396 |
| 58 | 6.98 | -1.1217 | 6.64 | -1.4627 |
| 59 | 1.40 | -1.7026 | 1.22 | -1.8761 |
| 60 | 23.87 | 0.6718 | 23.64 | 0.4382 |
| 61 | 8.13 | -2.5736 | 8.00 | -2.6967 |
| 62 | 9.91 | -3.1867 | 9.79 | -3.3099 |
| 63 | 2.03 | -1.4670 | 1.81 | -1.6918 |
| 64 | 16.44 | -0.8642 | 16.19 | -1.1074 |
| 65 | 7.01 | -2.7863 | 6.92 | -2.8755 |
| 66 | 8.33 | -2.0742 | 8.24 | -2.1640 |
| 67 | 7.89 | -0.1085 | 7.43 | -0.5693 |
| 68 | 19.82 | -2.5775 | 19.37 | -3.0280 |
| 69 | 9.41 | 1.9059 | 8.65 | 1.1517 |
| 70 | 17.25 | -1.0534 | 16.68 | -1.6209 |
| 71 | 10.02 | -0.3787 | 9.34 | -1.0621 |
| 72 | 16.96 | -0.4392 | 16.10 | -1.3038 |
| 73 | 12.62 | -1.8813 | 12.08 | -2.4231 |
| 74 | 15.47 | -2.3320 | 14.92 | -2.8788 |
| 75 | 38.14 | -0.2606 | 38.07 | -0.3282 |
| 76 | 38.14 | -0.2606 | 38.07 | -0.3282 |
| MD | -2.08 | -2.39 | ||
| MAD | 2.24 | 2.51 | ||
| RMSD | 2.63 | 2.90 | ||