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.
M06L | M06L-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 615.32 | 8.2996 | 615.33 | 8.3118 |
2 | 407.62 | -3.3477 | 407.62 | -3.3469 |
3 | 465.05 | -5.9152 | 465.06 | -5.9147 |
4 | 710.09 | -2.9927 | 710.09 | -2.9852 |
5 | 345.38 | 1.6333 | 345.38 | 1.6334 |
6 | 508.85 | 6.8090 | 508.85 | 6.8133 |
7 | 477.79 | -4.4907 | 477.79 | -4.4876 |
8 | 473.63 | -0.9968 | 473.63 | -0.9950 |
9 | 575.20 | -7.0999 | 575.20 | -7.0963 |
10 | 257.68 | -1.0971 | 257.68 | -1.0970 |
11 | 223.88 | -0.9805 | 223.88 | -0.9805 |
12 | 290.89 | -5.6389 | 290.89 | -5.6383 |
13 | 427.89 | -10.3851 | 427.90 | -10.3835 |
14 | 140.74 | 6.0179 | 140.74 | 6.0182 |
15 | 159.72 | 7.3458 | 159.72 | 7.3475 |
16 | 416.30 | -14.6720 | 416.30 | -14.6687 |
17 | 542.02 | 6.1272 | 542.06 | 6.1744 |
18 | 308.30 | 17.7183 | 308.30 | 17.7184 |
19 | 258.37 | -2.2524 | 258.37 | -2.2522 |
20 | 349.11 | 2.1711 | 349.11 | 2.1717 |
21 | 346.85 | 11.0964 | 346.85 | 11.0966 |
22 | 294.38 | 13.5992 | 294.38 | 13.5994 |
23 | 212.66 | 3.8787 | 212.66 | 3.8790 |
24 | 176.91 | 8.5497 | 176.91 | 8.5500 |
25 | 247.60 | 13.2470 | 247.60 | 13.2478 |
26 | 236.20 | 10.9328 | 236.20 | 10.9341 |
27 | 186.36 | 9.0028 | 186.36 | 9.0030 |
28 | 319.86 | 7.2129 | 319.87 | 7.2165 |
29 | 291.78 | 6.3292 | 291.78 | 6.3296 |
30 | 133.81 | 5.6883 | 133.81 | 5.6885 |
31 | 134.17 | 7.7846 | 134.18 | 7.7851 |
32 | 100.72 | -0.7404 | 100.72 | -0.7402 |
33 | 103.54 | -5.9542 | 103.54 | -5.9542 |
34 | 103.95 | -3.2555 | 103.95 | -3.2555 |
35 | 134.72 | -6.9190 | 134.72 | -6.9190 |
36 | 223.56 | -9.4121 | 223.56 | -9.4121 |
37 | 82.62 | -1.5989 | 82.62 | -1.5989 |
38 | 192.44 | 1.7047 | 192.44 | 1.7047 |
39 | 307.10 | -0.7669 | 307.10 | -0.7668 |
40 | 418.18 | -2.2412 | 418.18 | -2.2411 |
41 | 257.56 | -8.6009 | 257.56 | -8.6008 |
42 | 405.94 | 0.4151 | 405.94 | 0.4182 |
43 | 290.65 | -7.3686 | 290.65 | -7.3686 |
44 | 133.79 | -13.2257 | 133.79 | -13.2257 |
45 | 224.14 | -4.3356 | 224.14 | -4.3356 |
46 | 257.61 | -2.1170 | 257.61 | -2.1170 |
47 | 184.35 | 3.0033 | 184.35 | 3.0033 |
48 | 151.06 | -1.6889 | 151.06 | -1.6889 |
49 | 124.30 | 3.4790 | 124.30 | 3.4790 |
50 | 52.86 | -0.2153 | 52.86 | -0.2153 |
51 | 36.38 | -2.6579 | 36.38 | -2.6579 |
52 | 240.71 | -1.5637 | 240.71 | -1.5635 |
53 | 86.89 | -0.8359 | 86.89 | -0.8359 |
54 | 181.59 | -2.3155 | 181.59 | -2.3154 |
55 | 106.50 | -0.9960 | 106.50 | -0.9960 |
56 | 128.01 | 1.5421 | 128.01 | 1.5421 |
57 | 67.71 | 2.2560 | 67.71 | 2.2560 |
58 | 60.99 | -1.8142 | 60.99 | -1.8142 |
59 | 114.22 | -3.3714 | 114.22 | -3.3714 |
60 | 110.15 | 5.8977 | 110.15 | 5.8977 |
61 | 60.99 | 1.2400 | 60.99 | 1.2400 |
62 | 7.44 | 4.7715 | 7.44 | 4.7717 |
63 | 69.74 | 2.2766 | 69.74 | 2.2766 |
64 | 82.63 | -2.3555 | 82.63 | -2.3555 |
65 | 284.86 | 3.5720 | 284.86 | 3.5722 |
66 | 97.41 | -7.8331 | 97.41 | -7.8331 |
67 | 179.97 | -2.5522 | 179.97 | -2.5522 |
68 | 82.19 | -0.9094 | 82.19 | -0.9094 |
69 | 180.19 | -2.3969 | 180.19 | -2.3969 |
70 | 312.17 | -1.2502 | 312.17 | -1.2501 |
71 | 152.17 | -6.4828 | 152.17 | -6.4827 |
72 | 73.98 | 0.4126 | 73.98 | 0.4126 |
73 | 215.96 | 2.7937 | 215.97 | 2.7958 |
74 | 159.18 | -4.5952 | 159.18 | -4.5952 |
75 | 124.54 | 1.9151 | 124.54 | 1.9151 |
76 | 74.42 | 0.4992 | 74.42 | 0.4992 |
77 | 328.07 | 3.1230 | 328.07 | 3.1245 |
78 | 188.08 | -4.9708 | 188.08 | -4.9708 |
79 | 139.63 | -3.0768 | 139.63 | -3.0768 |
80 | 172.96 | 0.7434 | 172.96 | 0.7434 |
81 | 114.33 | 8.5060 | 114.33 | 8.5060 |
82 | 133.24 | 0.5165 | 133.24 | 0.5165 |
83 | 305.89 | -3.2110 | 305.89 | -3.2102 |
84 | 360.68 | 0.7518 | 360.68 | 0.7520 |
85 | 448.93 | 2.8520 | 448.93 | 2.8547 |
86 | 562.38 | -1.7193 | 562.38 | -1.7152 |
87 | 436.23 | -3.2073 | 436.23 | -3.2060 |
88 | 280.58 | 1.1624 | 280.58 | 1.1626 |
89 | 373.28 | -1.3758 | 373.28 | -1.3755 |
90 | 398.04 | 7.9035 | 398.04 | 7.9036 |
91 | 201.08 | -4.8081 | 201.08 | -4.8080 |
92 | 235.60 | 7.7162 | 235.60 | 7.7163 |
93 | 280.51 | 9.6617 | 280.51 | 9.6618 |
94 | 145.32 | -2.1061 | 145.32 | -2.1061 |
95 | 172.43 | -3.1022 | 172.43 | -3.1022 |
96 | 258.41 | -10.6785 | 258.41 | -10.6782 |
97 | 91.76 | -2.0183 | 91.76 | -2.0182 |
98 | 161.22 | -5.0116 | 161.22 | -5.0115 |
99 | 168.82 | 3.6876 | 168.82 | 3.6878 |
MD | 0.21 | 0.21 | ||
MAD | 4.56 | 4.56 | ||
RMSD | 5.85 | 5.85 |