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.
SSB | SSB-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 623.74 | 16.7231 | 624.32 | 17.2990 |
2 | 410.16 | -0.8050 | 410.43 | -0.5448 |
3 | 466.72 | -4.2493 | 466.90 | -4.0699 |
4 | 735.38 | 22.2960 | 735.95 | 22.8671 |
5 | 359.91 | 16.1610 | 359.96 | 16.2114 |
6 | 529.26 | 27.2179 | 529.48 | 27.4434 |
7 | 501.71 | 19.4255 | 501.97 | 19.6876 |
8 | 494.06 | 19.4345 | 494.30 | 19.6653 |
9 | 600.39 | 18.0945 | 600.78 | 18.4847 |
10 | 269.83 | 11.0518 | 269.86 | 11.0824 |
11 | 240.29 | 15.4255 | 240.30 | 15.4368 |
12 | 310.97 | 14.4424 | 311.04 | 14.5059 |
13 | 453.94 | 15.6580 | 454.18 | 15.9021 |
14 | 163.31 | 28.5893 | 163.39 | 28.6715 |
15 | 188.54 | 36.1694 | 188.74 | 36.3697 |
16 | 412.24 | -18.7337 | 412.52 | -18.4536 |
17 | 531.07 | -4.8236 | 531.94 | -3.9505 |
18 | 323.94 | 33.3559 | 323.96 | 33.3806 |
19 | 273.36 | 12.7387 | 273.43 | 12.8128 |
20 | 368.89 | 21.9488 | 369.11 | 22.1697 |
21 | 358.15 | 22.4007 | 358.22 | 22.4744 |
22 | 305.35 | 24.5739 | 305.47 | 24.6910 |
23 | 227.48 | 18.7006 | 227.59 | 18.8080 |
24 | 190.00 | 21.6404 | 190.17 | 21.8092 |
25 | 264.52 | 30.1671 | 264.92 | 30.5669 |
26 | 231.01 | 5.7378 | 231.28 | 6.0058 |
27 | 200.14 | 22.7763 | 200.23 | 22.8676 |
28 | 309.63 | -3.0179 | 310.44 | -2.2090 |
29 | 305.26 | 19.8088 | 305.41 | 19.9582 |
30 | 158.31 | 30.1900 | 158.39 | 30.2721 |
31 | 152.00 | 25.6136 | 152.17 | 25.7849 |
32 | 114.42 | 12.9592 | 114.51 | 13.0508 |
33 | 108.00 | -1.4932 | 108.00 | -1.4932 |
34 | 108.89 | 1.6755 | 108.89 | 1.6757 |
35 | 141.27 | -0.3657 | 141.27 | -0.3656 |
36 | 234.65 | 1.6806 | 234.65 | 1.6827 |
37 | 85.89 | 1.6699 | 85.89 | 1.6700 |
38 | 200.56 | 9.8162 | 200.57 | 9.8322 |
39 | 317.69 | 9.8152 | 317.72 | 9.8455 |
40 | 431.16 | 10.7442 | 431.21 | 10.7852 |
41 | 279.77 | 13.6131 | 279.82 | 13.6551 |
42 | 419.12 | 13.6049 | 419.22 | 13.7045 |
43 | 304.83 | 6.8145 | 304.84 | 6.8244 |
44 | 144.99 | -2.0348 | 144.99 | -2.0347 |
45 | 234.51 | 6.0259 | 234.51 | 6.0260 |
46 | 264.53 | 4.7997 | 264.53 | 4.7999 |
47 | 193.05 | 11.6990 | 193.05 | 11.6992 |
48 | 164.36 | 11.6116 | 164.36 | 11.6119 |
49 | 139.01 | 18.1892 | 139.01 | 18.1895 |
50 | 63.93 | 10.8528 | 63.93 | 10.8539 |
51 | 44.87 | 5.8312 | 44.87 | 5.8326 |
52 | 243.25 | 0.9841 | 243.32 | 1.0483 |
53 | 89.89 | 2.1630 | 89.89 | 2.1635 |
54 | 187.49 | 3.5822 | 187.51 | 3.5961 |
55 | 110.43 | 2.9334 | 110.43 | 2.9340 |
56 | 137.10 | 10.6325 | 137.10 | 10.6331 |
57 | 78.11 | 12.6569 | 78.11 | 12.6585 |
58 | 68.38 | 5.5756 | 68.38 | 5.5776 |
59 | 117.38 | -0.2132 | 117.38 | -0.2115 |
60 | 117.22 | 12.9733 | 117.23 | 12.9759 |
61 | 66.62 | 6.8737 | 66.63 | 6.8808 |
62 | 9.48 | 6.8091 | 9.59 | 6.9202 |
63 | 80.79 | 13.3329 | 80.79 | 13.3336 |
64 | 82.99 | -1.9963 | 82.99 | -1.9959 |
65 | 284.41 | 3.1244 | 284.48 | 3.1884 |
66 | 105.20 | -0.0443 | 105.20 | -0.0440 |
67 | 182.04 | -0.4802 | 182.04 | -0.4799 |
68 | 87.64 | 4.5416 | 87.64 | 4.5417 |
69 | 188.77 | 6.1783 | 188.77 | 6.1814 |
70 | 323.32 | 9.8983 | 323.36 | 9.9360 |
71 | 165.50 | 6.8480 | 165.53 | 6.8835 |
72 | 69.82 | -3.7457 | 69.83 | -3.7441 |
73 | 206.52 | -6.6541 | 206.66 | -6.5111 |
74 | 156.87 | -6.9098 | 156.87 | -6.9082 |
75 | 120.75 | -1.8672 | 120.76 | -1.8576 |
76 | 72.60 | -1.3172 | 72.60 | -1.3167 |
77 | 319.39 | -5.5644 | 319.67 | -5.2799 |
78 | 186.83 | -6.2171 | 186.83 | -6.2162 |
79 | 139.09 | -3.6185 | 139.09 | -3.6171 |
80 | 180.84 | 8.6210 | 180.84 | 8.6220 |
81 | 116.88 | 11.0563 | 116.88 | 11.0568 |
82 | 140.39 | 7.6686 | 140.39 | 7.6691 |
83 | 304.95 | -4.1460 | 305.05 | -4.0473 |
84 | 374.01 | 14.0788 | 374.06 | 14.1306 |
85 | 466.38 | 20.2980 | 466.54 | 20.4591 |
86 | 583.22 | 19.1154 | 583.49 | 19.3852 |
87 | 455.63 | 16.1874 | 455.77 | 16.3258 |
88 | 293.05 | 13.6298 | 293.10 | 13.6795 |
89 | 387.19 | 12.5281 | 387.29 | 12.6322 |
90 | 409.97 | 19.8346 | 410.02 | 19.8828 |
91 | 217.85 | 11.9572 | 217.87 | 11.9801 |
92 | 260.50 | 32.6228 | 260.54 | 32.6553 |
93 | 301.05 | 30.1998 | 301.11 | 30.2621 |
94 | 173.17 | 25.7397 | 173.20 | 25.7684 |
95 | 189.09 | 13.5588 | 189.11 | 13.5815 |
96 | 276.79 | 7.7008 | 276.89 | 7.7952 |
97 | 110.23 | 16.4537 | 110.29 | 16.5051 |
98 | 173.41 | 7.1789 | 173.45 | 7.2177 |
99 | 177.93 | 12.8030 | 178.02 | 12.8929 |
MD | 10.44 | 10.54 | ||
MAD | 12.02 | 12.06 | ||
RMSD | 14.90 | 14.97 |