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.
revSSB | revSSB-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 630.34 | 23.3205 | 630.84 | 23.8232 |
2 | 420.12 | 9.1472 | 420.34 | 9.3698 |
3 | 480.56 | 9.5907 | 480.71 | 9.7439 |
4 | 743.18 | 30.0959 | 743.68 | 30.5978 |
5 | 365.08 | 21.3255 | 365.12 | 21.3685 |
6 | 539.95 | 37.9110 | 540.15 | 38.1112 |
7 | 508.89 | 26.6085 | 509.12 | 26.8387 |
8 | 500.25 | 25.6249 | 500.46 | 25.8251 |
9 | 607.99 | 25.6944 | 608.33 | 26.0348 |
10 | 277.96 | 19.1777 | 277.98 | 19.2038 |
11 | 244.87 | 20.0086 | 244.88 | 20.0183 |
12 | 316.18 | 19.6506 | 316.24 | 19.7062 |
13 | 461.10 | 22.8244 | 461.32 | 23.0360 |
14 | 170.75 | 36.0348 | 170.83 | 36.1050 |
15 | 199.07 | 46.7025 | 199.25 | 46.8772 |
16 | 424.22 | -6.7470 | 424.47 | -6.4997 |
17 | 535.95 | 0.0606 | 536.72 | 0.8272 |
18 | 328.67 | 38.0938 | 328.69 | 38.1149 |
19 | 282.47 | 21.8502 | 282.53 | 21.9136 |
20 | 382.12 | 35.1790 | 382.31 | 35.3678 |
21 | 365.88 | 30.1298 | 365.94 | 30.1926 |
22 | 310.90 | 30.1173 | 311.00 | 30.2170 |
23 | 234.04 | 25.2614 | 234.13 | 25.3531 |
24 | 194.19 | 25.8258 | 194.33 | 25.9696 |
25 | 270.86 | 36.5126 | 271.20 | 36.8531 |
26 | 235.32 | 10.0547 | 235.56 | 10.2854 |
27 | 203.91 | 26.5549 | 203.99 | 26.6327 |
28 | 315.70 | 3.0469 | 316.39 | 3.7426 |
29 | 311.54 | 26.0939 | 311.67 | 26.2213 |
30 | 166.08 | 37.9568 | 166.15 | 38.0271 |
31 | 157.96 | 31.5748 | 158.11 | 31.7211 |
32 | 119.94 | 18.4808 | 120.02 | 18.5588 |
33 | 107.73 | -1.7616 | 107.73 | -1.7616 |
34 | 110.64 | 3.4316 | 110.64 | 3.4317 |
35 | 144.08 | 2.4431 | 144.08 | 2.4432 |
36 | 238.53 | 5.5551 | 238.53 | 5.5569 |
37 | 86.41 | 2.1891 | 86.41 | 2.1893 |
38 | 202.66 | 11.9153 | 202.67 | 11.9289 |
39 | 320.57 | 12.7039 | 320.60 | 12.7297 |
40 | 434.95 | 14.5299 | 434.98 | 14.5650 |
41 | 284.84 | 18.6773 | 284.87 | 18.7132 |
42 | 425.27 | 19.7490 | 425.36 | 19.8373 |
43 | 308.35 | 10.3309 | 308.36 | 10.3394 |
44 | 147.91 | 0.8910 | 147.91 | 0.8911 |
45 | 238.54 | 10.0560 | 238.54 | 10.0560 |
46 | 269.60 | 9.8660 | 269.60 | 9.8662 |
47 | 196.78 | 15.4250 | 196.78 | 15.4251 |
48 | 168.77 | 16.0156 | 168.77 | 16.0158 |
49 | 143.71 | 22.8920 | 143.71 | 22.8922 |
50 | 67.89 | 14.8101 | 67.89 | 14.8110 |
51 | 48.85 | 9.8104 | 48.85 | 9.8116 |
52 | 245.26 | 2.9935 | 245.32 | 3.0485 |
53 | 90.71 | 2.9769 | 90.71 | 2.9773 |
54 | 189.11 | 5.2040 | 189.13 | 5.2159 |
55 | 111.41 | 3.9122 | 111.41 | 3.9127 |
56 | 141.41 | 14.9357 | 141.41 | 14.9362 |
57 | 81.47 | 16.0184 | 81.47 | 16.0198 |
58 | 71.96 | 9.1582 | 71.96 | 9.1599 |
59 | 119.70 | 2.1122 | 119.70 | 2.1136 |
60 | 119.39 | 15.1388 | 119.39 | 15.1411 |
61 | 68.48 | 8.7331 | 68.49 | 8.7391 |
62 | 10.13 | 7.4556 | 10.22 | 7.5502 |
63 | 82.39 | 14.9347 | 82.40 | 14.9353 |
64 | 83.51 | -1.4831 | 83.51 | -1.4828 |
65 | 286.72 | 5.4344 | 286.78 | 5.4892 |
66 | 108.61 | 3.3730 | 108.61 | 3.3733 |
67 | 186.51 | 3.9877 | 186.51 | 3.9880 |
68 | 88.36 | 5.2568 | 88.36 | 5.2569 |
69 | 190.68 | 8.0912 | 190.68 | 8.0938 |
70 | 328.50 | 15.0822 | 328.53 | 15.1144 |
71 | 171.05 | 12.4025 | 171.08 | 12.4328 |
72 | 70.36 | -3.2139 | 70.36 | -3.2125 |
73 | 208.18 | -4.9895 | 208.31 | -4.8620 |
74 | 161.22 | -2.5576 | 161.22 | -2.5562 |
75 | 122.90 | 0.2753 | 122.90 | 0.2834 |
76 | 73.12 | -0.7979 | 73.12 | -0.7974 |
77 | 321.91 | -3.0413 | 322.15 | -2.7959 |
78 | 192.01 | -1.0357 | 192.02 | -1.0349 |
79 | 143.36 | 0.6516 | 143.36 | 0.6528 |
80 | 183.46 | 11.2411 | 183.46 | 11.2420 |
81 | 120.12 | 14.3030 | 120.12 | 14.3034 |
82 | 144.50 | 11.7812 | 144.50 | 11.7817 |
83 | 313.54 | 4.4378 | 313.62 | 4.5239 |
84 | 379.05 | 19.1172 | 379.09 | 19.1614 |
85 | 472.46 | 26.3792 | 472.60 | 26.5216 |
86 | 590.11 | 26.0099 | 590.35 | 26.2479 |
87 | 461.90 | 22.4568 | 462.02 | 22.5776 |
88 | 298.85 | 19.4301 | 298.89 | 19.4726 |
89 | 393.71 | 19.0451 | 393.79 | 19.1340 |
90 | 419.98 | 29.8395 | 420.02 | 29.8807 |
91 | 222.87 | 16.9807 | 222.89 | 17.0003 |
92 | 269.02 | 41.1418 | 269.05 | 41.1696 |
93 | 309.32 | 38.4651 | 309.37 | 38.5182 |
94 | 181.39 | 33.9579 | 181.41 | 33.9824 |
95 | 194.79 | 19.2561 | 194.81 | 19.2755 |
96 | 283.83 | 14.7439 | 283.91 | 14.8248 |
97 | 117.57 | 23.7881 | 117.61 | 23.8320 |
98 | 178.09 | 11.8594 | 178.12 | 11.8924 |
99 | 180.65 | 15.5220 | 180.73 | 15.5988 |
MD | 15.39 | 15.48 | ||
MAD | 15.91 | 15.99 | ||
RMSD | 19.57 | 19.65 |