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.
| B2GPPLYP | B2GPPLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 19.18 | 1.0363 | 19.04 | 0.8957 |
| 2 | 80.62 | -2.6046 | 80.41 | -2.8078 |
| 3 | 40.21 | -1.9653 | 40.17 | -2.0052 |
| 4 | 40.21 | -1.9653 | 40.17 | -2.0052 |
| 5 | 17.33 | -0.6732 | 17.30 | -0.6951 |
| 6 | 17.33 | -0.6732 | 17.30 | -0.6951 |
| 7 | 29.42 | -0.9632 | 29.22 | -1.1649 |
| 8 | 55.48 | -1.5449 | 55.08 | -1.9429 |
| 9 | 5.52 | 3.2460 | 5.46 | 3.1916 |
| 10 | 111.95 | 5.7656 | 111.89 | 5.7100 |
| 11 | 6.45 | -0.9837 | 5.95 | -1.4801 |
| 12 | 60.37 | 0.2017 | 60.07 | -0.1003 |
| 13 | -3.90 | -3.5625 | -4.31 | -3.9727 |
| 14 | -3.90 | -3.5625 | -4.31 | -3.9727 |
| 15 | 11.67 | -1.7051 | 11.77 | -1.6126 |
| 16 | 11.67 | -1.7051 | 11.77 | -1.6126 |
| 17 | 1.27 | -1.8257 | 0.62 | -2.4814 |
| 18 | 1.27 | -1.8257 | 0.62 | -2.4814 |
| 19 | 12.01 | -1.6040 | 11.97 | -1.6423 |
| 20 | 12.01 | -1.6040 | 11.97 | -1.6423 |
| 21 | -15.99 | -3.4494 | -16.52 | -3.9757 |
| 22 | 19.91 | -0.2022 | 19.34 | -0.7743 |
| 23 | 1.75 | -1.1391 | 1.76 | -1.1299 |
| 24 | 29.40 | -0.2182 | 29.40 | -0.2191 |
| 25 | -6.92 | -4.1426 | -7.44 | -4.6612 |
| 26 | 14.61 | -2.7213 | 14.15 | -3.1767 |
| 27 | 8.42 | -2.5428 | 8.36 | -2.5971 |
| 28 | 47.89 | 0.6866 | 47.68 | 0.4756 |
| 29 | 14.33 | -0.3575 | 14.28 | -0.4057 |
| 30 | 11.20 | 0.4771 | 11.16 | 0.4402 |
| 31 | 2.51 | -0.6618 | 2.34 | -0.8299 |
| 32 | 24.11 | 1.4278 | 23.99 | 1.3113 |
| 33 | 2.62 | 0.8997 | 2.36 | 0.6389 |
| 34 | 43.70 | 1.9510 | 43.54 | 1.7932 |
| 35 | 7.91 | 1.0607 | 7.14 | 0.2870 |
| 36 | 34.24 | 1.2716 | 34.11 | 1.1370 |
| 37 | 49.44 | 1.2844 | 49.48 | 1.3210 |
| 38 | 34.07 | 0.9575 | 34.10 | 0.9859 |
| 39 | 4.32 | -1.3849 | 4.24 | -1.4612 |
| 40 | 6.76 | -1.9420 | 6.68 | -2.0188 |
| 41 | 4.61 | -0.4921 | 4.48 | -0.6245 |
| 42 | 20.62 | -0.5837 | 20.49 | -0.7141 |
| 43 | 10.95 | -1.1542 | 10.74 | -1.3606 |
| 44 | 14.22 | -1.0772 | 14.03 | -1.2728 |
| 45 | 5.96 | -0.7431 | 5.64 | -1.0563 |
| 46 | 18.69 | -0.9118 | 18.37 | -1.2338 |
| 47 | 8.22 | -1.3793 | 8.20 | -1.4008 |
| 48 | 8.22 | -1.3793 | 8.20 | -1.4008 |
| 49 | 2.87 | -0.3262 | 2.52 | -0.6771 |
| 50 | 12.58 | -0.1173 | 12.23 | -0.4733 |
| 51 | 1.05 | -0.6455 | 0.64 | -1.0582 |
| 52 | 6.77 | -1.1255 | 6.37 | -1.5280 |
| 53 | 3.30 | -0.0991 | 2.91 | -0.4922 |
| 54 | 19.90 | -0.0036 | 19.37 | -0.5347 |
| 55 | 0.79 | -1.0139 | 0.65 | -1.1455 |
| 56 | 32.18 | -1.2191 | 32.05 | -1.3506 |
| 57 | 13.52 | -0.1839 | 13.28 | -0.4165 |
| 58 | 8.24 | 0.1443 | 8.00 | -0.0989 |
| 59 | 2.30 | -0.7977 | 2.18 | -0.9206 |
| 60 | 24.17 | 0.9730 | 24.01 | 0.8057 |
| 61 | 9.87 | -0.8272 | 9.78 | -0.9184 |
| 62 | 11.87 | -1.2326 | 11.78 | -1.3239 |
| 63 | 3.03 | -0.4698 | 2.87 | -0.6346 |
| 64 | 16.79 | -0.5088 | 16.61 | -0.6871 |
| 65 | 10.01 | 0.2052 | 9.94 | 0.1391 |
| 66 | 10.45 | 0.0536 | 10.39 | -0.0130 |
| 67 | 8.91 | 0.9074 | 8.58 | 0.5784 |
| 68 | 21.32 | -1.0804 | 21.00 | -1.4017 |
| 69 | 10.22 | 2.7240 | 9.69 | 2.1894 |
| 70 | 18.77 | 0.4721 | 18.37 | 0.0743 |
| 71 | 11.12 | 0.7161 | 10.64 | 0.2434 |
| 72 | 18.00 | 0.6027 | 17.40 | -0.0029 |
| 73 | 13.69 | -0.8111 | 13.31 | -1.1927 |
| 74 | 16.71 | -1.0886 | 16.33 | -1.4740 |
| 75 | 38.59 | 0.1915 | 38.55 | 0.1476 |
| 76 | 38.59 | 0.1915 | 38.55 | 0.1476 |
| MD | -0.52 | -0.74 | ||
| MAD | 1.24 | 1.34 | ||
| RMSD | 1.62 | 1.74 | ||