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.
mPWLYP | mPWLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 7.96 | -10.1783 | 7.71 | -10.4258 |
2 | 59.71 | -23.5072 | 59.37 | -23.8495 |
3 | 26.29 | -15.8930 | 26.22 | -15.9553 |
4 | 26.29 | -15.8930 | 26.22 | -15.9553 |
5 | 9.37 | -8.6303 | 9.31 | -8.6852 |
6 | 9.37 | -8.6303 | 9.31 | -8.6852 |
7 | 15.68 | -14.7004 | 15.29 | -15.0927 |
8 | 40.90 | -16.1246 | 40.20 | -16.8151 |
9 | -11.95 | -14.2218 | -12.10 | -14.3653 |
10 | 79.46 | -26.7203 | 79.31 | -26.8658 |
11 | -7.35 | -14.7814 | -8.30 | -15.7292 |
12 | 40.43 | -19.7375 | 39.78 | -20.3901 |
13 | -11.93 | -11.5887 | -12.59 | -12.2494 |
14 | -11.93 | -11.5887 | -12.59 | -12.2494 |
15 | 5.38 | -7.9977 | 5.56 | -7.8228 |
16 | 5.38 | -7.9977 | 5.56 | -7.8228 |
17 | -6.31 | -9.4094 | -7.39 | -10.4863 |
18 | -6.31 | -9.4094 | -7.39 | -10.4863 |
19 | 5.11 | -8.5030 | 5.11 | -8.5040 |
20 | 5.11 | -8.5030 | 5.11 | -8.5040 |
21 | -23.32 | -10.7834 | -24.18 | -11.6423 |
22 | 11.35 | -8.7570 | 10.43 | -9.6835 |
23 | -2.53 | -5.4164 | -2.49 | -5.3795 |
24 | 21.04 | -8.5754 | 21.10 | -8.5201 |
25 | -14.79 | -12.0138 | -15.65 | -12.8709 |
26 | 5.54 | -11.7886 | 4.80 | -12.5281 |
27 | 1.41 | -9.5499 | 1.40 | -9.5558 |
28 | 40.68 | -6.5169 | 40.44 | -6.7614 |
29 | 4.67 | -10.0196 | 4.60 | -10.0931 |
30 | 8.47 | -2.2534 | 8.41 | -2.3098 |
31 | -2.45 | -5.6164 | -2.72 | -5.8921 |
32 | 23.21 | 0.5296 | 23.01 | 0.3321 |
33 | -1.11 | -2.8343 | -1.59 | -3.3079 |
34 | 38.07 | -3.6776 | 37.79 | -3.9606 |
35 | 3.48 | -3.3724 | 1.99 | -4.8557 |
36 | 25.01 | -7.9578 | 24.74 | -8.2338 |
37 | 46.85 | -1.3080 | 46.91 | -1.2521 |
38 | 31.89 | -1.2187 | 31.93 | -1.1755 |
39 | -2.84 | -8.5443 | -2.96 | -8.6594 |
40 | 1.42 | -7.2826 | 1.30 | -7.3986 |
41 | -4.49 | -9.5943 | -4.70 | -9.7989 |
42 | 9.88 | -11.3165 | 9.68 | -11.5180 |
43 | 6.13 | -5.9680 | 5.76 | -6.3436 |
44 | 7.37 | -7.9297 | 7.01 | -8.2888 |
45 | -3.76 | -10.4634 | -4.43 | -11.1261 |
46 | 9.38 | -10.2239 | 8.70 | -10.9001 |
47 | 2.62 | -6.9797 | 2.59 | -7.0128 |
48 | 2.62 | -6.9797 | 2.59 | -7.0128 |
49 | -10.45 | -13.6454 | -11.06 | -14.2575 |
50 | 0.14 | -12.5630 | -0.48 | -13.1829 |
51 | -4.37 | -6.0713 | -5.13 | -6.8299 |
52 | 1.13 | -6.7713 | 0.39 | -7.5143 |
53 | -7.19 | -10.5910 | -8.06 | -11.4632 |
54 | 11.13 | -8.7737 | 10.03 | -9.8747 |
55 | -12.30 | -14.1043 | -12.51 | -14.3063 |
56 | 19.98 | -13.4200 | 19.78 | -13.6219 |
57 | 0.78 | -12.9183 | 0.30 | -13.3994 |
58 | 0.56 | -7.5372 | 0.07 | -8.0346 |
59 | -2.89 | -5.9925 | -3.15 | -6.2488 |
60 | 20.86 | -2.3404 | 20.53 | -2.6651 |
61 | 1.14 | -9.5588 | 1.00 | -9.6973 |
62 | 0.12 | -12.9782 | -0.02 | -13.1169 |
63 | -2.50 | -6.0046 | -2.78 | -6.2825 |
64 | 13.20 | -4.0981 | 12.90 | -4.3968 |
65 | -9.99 | -19.7894 | -10.09 | -19.8890 |
66 | -4.71 | -15.1084 | -4.81 | -15.2086 |
67 | 2.37 | -5.6341 | 1.72 | -6.2793 |
68 | 12.12 | -10.2764 | 11.49 | -10.9098 |
69 | 4.75 | -2.7488 | 3.68 | -3.8172 |
70 | 9.33 | -8.9690 | 8.49 | -9.8103 |
71 | 3.84 | -6.5595 | 2.82 | -7.5817 |
72 | 11.58 | -5.8246 | 10.33 | -7.0678 |
73 | 6.65 | -7.8478 | 5.87 | -8.6309 |
74 | 9.21 | -8.5908 | 8.42 | -9.3795 |
75 | 35.47 | -2.9339 | 35.31 | -3.0942 |
76 | 35.47 | -2.9339 | 35.31 | -3.0942 |
MD | -9.28 | -9.69 | ||
MAD | 9.29 | 9.70 | ||
RMSD | 10.50 | 10.87 |