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.
M05 | M05-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 606.38 | -0.6443 | 606.81 | -0.2051 |
2 | 410.96 | -0.0090 | 411.17 | 0.2021 |
3 | 470.38 | -0.5876 | 470.53 | -0.4407 |
4 | 713.95 | 0.8730 | 714.35 | 1.2712 |
5 | 344.67 | 0.9206 | 344.71 | 0.9618 |
6 | 498.03 | -4.0138 | 498.18 | -3.8577 |
7 | 483.75 | 1.4741 | 483.94 | 1.6565 |
8 | 477.05 | 2.4190 | 477.22 | 2.5906 |
9 | 581.71 | -0.5910 | 581.99 | -0.3115 |
10 | 261.68 | 2.9035 | 261.71 | 2.9288 |
11 | 223.76 | -1.1019 | 223.77 | -1.0926 |
12 | 293.06 | -3.4729 | 293.10 | -3.4302 |
13 | 436.43 | -1.8493 | 436.61 | -1.6702 |
14 | 129.50 | -5.2240 | 129.56 | -5.1564 |
15 | 142.51 | -9.8589 | 142.66 | -9.7148 |
16 | 423.65 | -7.3185 | 423.83 | -7.1393 |
17 | 531.75 | -4.1414 | 532.44 | -3.4543 |
18 | 311.48 | 20.9020 | 311.50 | 20.9229 |
19 | 255.44 | -5.1778 | 255.50 | -5.1171 |
20 | 346.24 | -0.7006 | 346.42 | -0.5197 |
21 | 341.40 | 5.6514 | 341.46 | 5.7128 |
22 | 285.26 | 4.4787 | 285.36 | 4.5772 |
23 | 207.10 | -1.6751 | 207.19 | -1.5862 |
24 | 169.91 | 1.5539 | 170.06 | 1.6955 |
25 | 235.57 | 1.2204 | 235.91 | 1.5568 |
26 | 228.71 | 3.4421 | 228.92 | 3.6504 |
27 | 183.95 | 6.5887 | 184.03 | 6.6656 |
28 | 313.66 | 1.0118 | 314.29 | 1.6430 |
29 | 287.08 | 1.6294 | 287.20 | 1.7533 |
30 | 129.96 | 1.8407 | 130.03 | 1.9078 |
31 | 125.21 | -1.1770 | 125.35 | -1.0361 |
32 | 95.82 | -5.6365 | 95.90 | -5.5594 |
33 | 108.31 | -1.1770 | 108.31 | -1.1770 |
34 | 105.93 | -1.2786 | 105.93 | -1.2785 |
35 | 140.33 | -1.3142 | 140.33 | -1.3141 |
36 | 229.81 | -3.1592 | 229.81 | -3.1575 |
37 | 84.60 | 0.3762 | 84.60 | 0.3763 |
38 | 192.21 | 1.4659 | 192.22 | 1.4788 |
39 | 309.91 | 2.0362 | 309.93 | 2.0607 |
40 | 421.29 | 0.8704 | 421.32 | 0.9036 |
41 | 264.14 | -2.0247 | 264.17 | -1.9902 |
42 | 403.41 | -2.1060 | 403.49 | -2.0310 |
43 | 296.61 | -1.4115 | 296.62 | -1.4035 |
44 | 128.60 | -18.4172 | 128.60 | -18.4171 |
45 | 222.92 | -5.5605 | 222.92 | -5.5604 |
46 | 257.49 | -2.2356 | 257.49 | -2.2355 |
47 | 179.57 | -1.7789 | 179.57 | -1.7787 |
48 | 150.31 | -2.4417 | 150.31 | -2.4415 |
49 | 121.69 | 0.8737 | 121.69 | 0.8739 |
50 | 48.63 | -4.4502 | 48.63 | -4.4493 |
51 | 28.75 | -10.2900 | 28.75 | -10.2888 |
52 | 240.50 | -1.7716 | 240.55 | -1.7198 |
53 | 87.10 | -0.6257 | 87.10 | -0.6253 |
54 | 181.89 | -2.0239 | 181.90 | -2.0127 |
55 | 107.50 | -0.0016 | 107.50 | -0.0011 |
56 | 124.57 | -1.8953 | 124.58 | -1.8948 |
57 | 64.66 | -0.7896 | 64.66 | -0.7883 |
58 | 58.94 | -3.8590 | 58.94 | -3.8573 |
59 | 114.37 | -3.2233 | 114.37 | -3.2219 |
60 | 106.01 | 1.7551 | 106.01 | 1.7573 |
61 | 59.75 | -0.0022 | 59.75 | 0.0037 |
62 | 4.89 | 2.2198 | 4.98 | 2.3139 |
63 | 63.30 | -4.1554 | 63.31 | -4.1548 |
64 | 83.70 | -1.2898 | 83.70 | -1.2895 |
65 | 283.24 | 1.9498 | 283.29 | 2.0013 |
66 | 92.99 | -12.2511 | 92.99 | -12.2508 |
67 | 182.28 | -0.2388 | 182.28 | -0.2385 |
68 | 84.24 | 1.1414 | 84.24 | 1.1415 |
69 | 183.09 | 0.4952 | 183.09 | 0.4977 |
70 | 310.37 | -3.0507 | 310.40 | -3.0200 |
71 | 150.20 | -8.4463 | 150.23 | -8.4169 |
72 | 73.56 | -0.0131 | 73.56 | -0.0117 |
73 | 211.82 | -1.3457 | 211.91 | -1.2612 |
74 | 162.10 | -1.6821 | 162.10 | -1.6808 |
75 | 123.49 | 0.8737 | 123.50 | 0.8819 |
76 | 74.83 | 0.9140 | 74.83 | 0.9145 |
77 | 322.25 | -2.7034 | 322.46 | -2.4878 |
78 | 187.27 | -5.7836 | 187.27 | -5.7828 |
79 | 141.61 | -1.0986 | 141.61 | -1.0974 |
80 | 169.78 | -2.4377 | 169.78 | -2.4368 |
81 | 103.67 | -2.1549 | 103.67 | -2.1545 |
82 | 135.33 | 2.6142 | 135.33 | 2.6147 |
83 | 307.87 | -1.2304 | 307.94 | -1.1609 |
84 | 360.51 | 0.5795 | 360.55 | 0.6220 |
85 | 447.11 | 1.0294 | 447.22 | 1.1411 |
86 | 562.45 | -1.6469 | 562.64 | -1.4589 |
87 | 437.83 | -1.6091 | 437.93 | -1.5097 |
88 | 280.15 | 0.7334 | 280.19 | 0.7744 |
89 | 374.61 | -0.0509 | 374.69 | 0.0348 |
90 | 396.90 | 6.7554 | 396.94 | 6.7951 |
91 | 201.43 | -4.4556 | 201.45 | -4.4366 |
92 | 232.48 | 4.5954 | 232.50 | 4.6223 |
93 | 277.76 | 6.9122 | 277.81 | 6.9637 |
94 | 136.78 | -10.6474 | 136.81 | -10.6237 |
95 | 172.33 | -3.1952 | 172.35 | -3.1764 |
96 | 261.05 | -8.0370 | 261.13 | -7.9617 |
97 | 82.80 | -10.9786 | 82.84 | -10.9363 |
98 | 161.86 | -4.3739 | 161.89 | -4.3416 |
99 | 166.06 | 0.9255 | 166.13 | 0.9996 |
MD | -1.23 | -1.16 | ||
MAD | 3.17 | 3.16 | ||
RMSD | 4.76 | 4.75 |