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.
BP86 | BP86-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 619.87 | 12.8513 | 621.22 | 14.2019 |
2 | 416.52 | 5.5460 | 417.17 | 6.2022 |
3 | 475.08 | 4.1117 | 475.53 | 4.5650 |
4 | 726.80 | 13.7155 | 728.11 | 15.0350 |
5 | 359.77 | 16.0230 | 359.90 | 16.1504 |
6 | 525.13 | 23.0940 | 525.62 | 23.5827 |
7 | 501.54 | 19.2579 | 502.14 | 19.8614 |
8 | 492.96 | 18.3326 | 493.52 | 18.8897 |
9 | 598.54 | 16.2433 | 599.47 | 17.1698 |
10 | 270.63 | 11.8481 | 270.71 | 11.9256 |
11 | 244.42 | 19.5567 | 244.45 | 19.5853 |
12 | 314.20 | 17.6677 | 314.35 | 17.8182 |
13 | 458.16 | 19.8827 | 458.76 | 20.4794 |
14 | 168.48 | 33.7605 | 168.69 | 33.9683 |
15 | 197.82 | 45.4534 | 198.30 | 45.9268 |
16 | 423.45 | -7.5195 | 424.09 | -6.8759 |
17 | 536.01 | 0.1169 | 538.02 | 2.1270 |
18 | 297.73 | 7.1498 | 297.79 | 7.2125 |
19 | 273.67 | 13.0458 | 273.85 | 13.2332 |
20 | 365.41 | 18.4686 | 365.97 | 19.0268 |
21 | 351.48 | 15.7277 | 351.66 | 15.9141 |
22 | 293.64 | 12.8569 | 293.93 | 13.1532 |
23 | 221.66 | 12.8843 | 221.94 | 13.1558 |
24 | 178.60 | 10.2430 | 179.03 | 10.6701 |
25 | 249.54 | 15.1899 | 250.55 | 16.2021 |
26 | 225.83 | 0.5571 | 226.49 | 1.2225 |
27 | 187.35 | 9.9946 | 187.59 | 10.2259 |
28 | 300.65 | -11.9990 | 302.66 | -9.9882 |
29 | 298.24 | 12.7914 | 298.62 | 13.1691 |
30 | 153.99 | 25.8651 | 154.19 | 26.0726 |
31 | 154.28 | 27.8859 | 154.71 | 28.3183 |
32 | 114.25 | 12.7859 | 114.48 | 13.0179 |
33 | 111.36 | 1.8677 | 111.36 | 1.8677 |
34 | 111.80 | 4.5895 | 111.80 | 4.5899 |
35 | 143.97 | 2.3265 | 143.97 | 2.3269 |
36 | 238.07 | 5.1005 | 238.08 | 5.1057 |
37 | 86.92 | 2.7045 | 86.92 | 2.7049 |
38 | 198.89 | 8.1458 | 198.93 | 8.1861 |
39 | 316.71 | 8.8388 | 316.79 | 8.9153 |
40 | 428.78 | 8.3638 | 428.89 | 8.4673 |
41 | 274.12 | 7.9610 | 274.23 | 8.0673 |
42 | 414.25 | 8.7273 | 414.46 | 8.9444 |
43 | 307.99 | 9.9714 | 308.02 | 9.9964 |
44 | 137.99 | -9.0341 | 137.99 | -9.0338 |
45 | 237.73 | 9.2486 | 237.73 | 9.2489 |
46 | 264.36 | 4.6328 | 264.36 | 4.6333 |
47 | 192.11 | 10.7600 | 192.11 | 10.7604 |
48 | 167.12 | 14.3664 | 167.12 | 14.3670 |
49 | 139.38 | 18.5552 | 139.38 | 18.5559 |
50 | 69.21 | 16.1345 | 69.22 | 16.1372 |
51 | 50.67 | 11.6314 | 50.68 | 11.6350 |
52 | 247.58 | 5.3059 | 247.74 | 5.4681 |
53 | 90.44 | 2.7086 | 90.44 | 2.7098 |
54 | 186.70 | 2.7950 | 186.74 | 2.8301 |
55 | 108.48 | 0.9845 | 108.49 | 0.9860 |
56 | 138.00 | 11.5292 | 138.00 | 11.5307 |
57 | 78.17 | 12.7225 | 78.18 | 12.7266 |
58 | 70.01 | 7.2138 | 70.02 | 7.2189 |
59 | 119.46 | 1.8722 | 119.47 | 1.8764 |
60 | 112.05 | 7.8030 | 112.06 | 7.8096 |
61 | 62.82 | 3.0688 | 62.84 | 3.0867 |
62 | 8.08 | 5.4139 | 8.37 | 5.6955 |
63 | 73.34 | 5.8779 | 73.34 | 5.8797 |
64 | 83.80 | -1.1854 | 83.81 | -1.1845 |
65 | 286.20 | 4.9111 | 286.36 | 5.0729 |
66 | 107.27 | 2.0282 | 107.27 | 2.0292 |
67 | 184.41 | 1.8887 | 184.41 | 1.8896 |
68 | 90.63 | 7.5348 | 90.64 | 7.5351 |
69 | 192.68 | 10.0947 | 192.69 | 10.1026 |
70 | 323.33 | 9.9109 | 323.43 | 10.0062 |
71 | 172.09 | 13.4432 | 172.18 | 13.5331 |
72 | 72.42 | -1.1497 | 72.42 | -1.1456 |
73 | 213.01 | -0.1552 | 213.33 | 0.1646 |
74 | 161.13 | -2.6498 | 161.13 | -2.6457 |
75 | 118.95 | -3.6734 | 118.97 | -3.6491 |
76 | 75.14 | 1.2157 | 75.14 | 1.2171 |
77 | 325.56 | 0.6114 | 326.27 | 1.3214 |
78 | 194.46 | 1.4067 | 194.46 | 1.4090 |
79 | 144.78 | 2.0682 | 144.78 | 2.0717 |
80 | 175.17 | 2.9460 | 175.17 | 2.9486 |
81 | 119.23 | 13.4139 | 119.24 | 13.4151 |
82 | 142.16 | 9.4408 | 142.16 | 9.4422 |
83 | 312.80 | 3.7031 | 313.04 | 3.9416 |
84 | 369.57 | 9.6411 | 369.70 | 9.7720 |
85 | 460.43 | 14.3534 | 460.80 | 14.7158 |
86 | 576.37 | 12.2685 | 576.98 | 12.8783 |
87 | 454.38 | 14.9384 | 454.71 | 15.2660 |
88 | 293.19 | 13.7745 | 293.32 | 13.9003 |
89 | 386.45 | 11.7871 | 386.71 | 12.0503 |
90 | 407.79 | 17.6549 | 407.92 | 17.7769 |
91 | 220.88 | 14.9933 | 220.94 | 15.0514 |
92 | 260.86 | 32.9837 | 260.95 | 33.0659 |
93 | 301.13 | 30.2787 | 301.29 | 30.4362 |
94 | 176.93 | 29.5015 | 177.00 | 29.5741 |
95 | 193.87 | 18.3412 | 193.93 | 18.3986 |
96 | 283.64 | 14.5513 | 283.88 | 14.7889 |
97 | 118.56 | 24.7770 | 118.69 | 24.9070 |
98 | 174.87 | 8.6443 | 174.97 | 8.7423 |
99 | 172.82 | 7.6891 | 173.05 | 7.9163 |
MD | 10.28 | 10.52 | ||
MAD | 11.03 | 11.21 | ||
RMSD | 13.83 | 14.01 |