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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
mPWLYP | mPWLYP-D | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 7.96 | -10.1783 | 7.70 | -10.4443 |
2 | 59.71 | -23.5072 | 59.39 | -23.8272 |
3 | 26.29 | -15.8930 | 26.08 | -16.0990 |
4 | 26.29 | -15.8930 | 26.08 | -16.0990 |
5 | 9.37 | -8.6303 | 9.32 | -8.6783 |
6 | 9.37 | -8.6303 | 9.32 | -8.6783 |
7 | 15.68 | -14.7004 | 15.09 | -15.2924 |
8 | 40.90 | -16.1246 | 40.19 | -16.8286 |
9 | -11.95 | -14.2218 | -12.04 | -14.3128 |
10 | 79.46 | -26.7203 | 79.37 | -26.8123 |
11 | -7.35 | -14.7814 | -8.46 | -15.8904 |
12 | 40.43 | -19.7375 | 39.43 | -20.7365 |
13 | -11.93 | -11.5887 | -12.71 | -12.3747 |
14 | -11.93 | -11.5887 | -12.71 | -12.3747 |
15 | 5.38 | -7.9977 | 5.64 | -7.7417 |
16 | 5.38 | -7.9977 | 5.64 | -7.7417 |
17 | -6.31 | -9.4094 | -7.61 | -10.7114 |
18 | -6.31 | -9.4094 | -7.61 | -10.7114 |
19 | 5.11 | -8.5030 | 4.98 | -8.6310 |
20 | 5.11 | -8.5030 | 4.98 | -8.6310 |
21 | -23.32 | -10.7834 | -24.31 | -11.7694 |
22 | 11.35 | -8.7570 | 10.29 | -9.8170 |
23 | -2.53 | -5.4164 | -2.44 | -5.3284 |
24 | 21.04 | -8.5754 | 21.08 | -8.5384 |
25 | -14.79 | -12.0138 | -16.13 | -13.3548 |
26 | 5.54 | -11.7886 | 4.58 | -12.7456 |
27 | 1.41 | -9.5499 | 0.99 | -9.9669 |
28 | 40.68 | -6.5169 | 40.28 | -6.9199 |
29 | 4.67 | -10.0196 | 4.55 | -10.1436 |
30 | 8.47 | -2.2534 | 8.37 | -2.3484 |
31 | -2.45 | -5.6164 | -2.67 | -5.8404 |
32 | 23.21 | 0.5296 | 23.05 | 0.3706 |
33 | -1.11 | -2.8343 | -1.93 | -3.6523 |
34 | 38.07 | -3.6776 | 37.71 | -4.0416 |
35 | 3.48 | -3.3724 | 1.04 | -5.8054 |
36 | 25.01 | -7.9578 | 24.45 | -8.5198 |
37 | 46.85 | -1.3080 | 46.99 | -1.1740 |
38 | 31.89 | -1.2187 | 31.98 | -1.1317 |
39 | -2.84 | -8.5443 | -2.94 | -8.6413 |
40 | 1.42 | -7.2826 | 1.32 | -7.3796 |
41 | -4.49 | -9.5943 | -4.83 | -9.9343 |
42 | 9.88 | -11.3165 | 9.56 | -11.6385 |
43 | 6.13 | -5.9680 | 5.25 | -6.8530 |
44 | 7.37 | -7.9297 | 6.59 | -8.7077 |
45 | -3.76 | -10.4634 | -4.71 | -11.4144 |
46 | 9.38 | -10.2239 | 8.34 | -11.2639 |
47 | 2.62 | -6.9797 | 2.48 | -7.1217 |
48 | 2.62 | -6.9797 | 2.48 | -7.1217 |
49 | -10.45 | -13.6454 | -11.39 | -14.5904 |
50 | 0.14 | -12.5630 | -0.87 | -13.5680 |
51 | -4.37 | -6.0713 | -5.56 | -7.2573 |
52 | 1.13 | -6.7713 | 0.05 | -7.8503 |
53 | -7.19 | -10.5910 | -8.25 | -11.6540 |
54 | 11.13 | -8.7737 | 9.55 | -10.3467 |
55 | -12.30 | -14.1043 | -12.49 | -14.2913 |
56 | 19.98 | -13.4200 | 19.79 | -13.6070 |
57 | 0.78 | -12.9183 | 0.09 | -13.6083 |
58 | 0.56 | -7.5372 | -0.23 | -8.3342 |
59 | -2.89 | -5.9925 | -3.27 | -6.3745 |
60 | 20.86 | -2.3404 | 19.97 | -3.2344 |
61 | 1.14 | -9.5588 | 1.05 | -9.6478 |
62 | 0.12 | -12.9782 | 0.03 | -13.0672 |
63 | -2.50 | -6.0046 | -2.79 | -6.2916 |
64 | 13.20 | -4.0981 | 12.72 | -4.5781 |
65 | -9.99 | -19.7894 | -10.05 | -19.8514 |
66 | -4.71 | -15.1084 | -4.77 | -15.1704 |
67 | 2.37 | -5.6341 | 1.05 | -6.9461 |
68 | 12.12 | -10.2764 | 10.89 | -11.5134 |
69 | 4.75 | -2.7488 | 2.96 | -4.5358 |
70 | 9.33 | -8.9690 | 8.04 | -10.2600 |
71 | 3.84 | -6.5595 | 2.21 | -8.1895 |
72 | 11.58 | -5.8246 | 9.50 | -7.9046 |
73 | 6.65 | -7.8478 | 5.19 | -9.3118 |
74 | 9.21 | -8.5908 | 7.72 | -10.0838 |
75 | 35.47 | -2.9339 | 34.62 | -3.7769 |
76 | 35.47 | -2.9339 | 34.62 | -3.7769 |
MD | -9.28 | -9.91 | ||
MAD | 9.29 | 9.92 | ||
RMSD | 10.50 | 11.05 | ||
max | 0.53 | 0.37 | ||
min | -26.72 | -26.81 |