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The W4-08 subset - Results for M05

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