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. J. Chem. Theory Comput. 2011, 7, 291-309.
DSD-BLYP | DSD-BLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 20.64 | 2.4972 | 20.51 | 2.3666 |
2 | 81.20 | -2.0179 | 81.01 | -2.2065 |
3 | 41.20 | -0.9826 | 41.16 | -1.0196 |
4 | 41.20 | -0.9826 | 41.16 | -1.0196 |
5 | 18.07 | 0.0720 | 18.05 | 0.0517 |
6 | 18.07 | 0.0720 | 18.05 | 0.0517 |
7 | 30.23 | -0.1495 | 30.04 | -0.3371 |
8 | 56.07 | -0.9500 | 55.70 | -1.3198 |
9 | 8.80 | 6.5324 | 8.75 | 6.4816 |
10 | 114.06 | 7.8828 | 114.01 | 7.8308 |
11 | 7.66 | 0.2339 | 7.20 | -0.2282 |
12 | 61.40 | 1.2275 | 61.12 | 0.9457 |
13 | -3.75 | -3.4096 | -4.13 | -3.7905 |
14 | -3.75 | -3.4096 | -4.13 | -3.7905 |
15 | 11.72 | -1.6566 | 11.81 | -1.5706 |
16 | 11.72 | -1.6566 | 11.81 | -1.5706 |
17 | 1.54 | -1.5638 | 0.93 | -2.1726 |
18 | 1.54 | -1.5638 | 0.93 | -2.1726 |
19 | 12.24 | -1.3699 | 12.20 | -1.4050 |
20 | 12.24 | -1.3699 | 12.20 | -1.4050 |
21 | -15.63 | -3.0864 | -16.12 | -3.5752 |
22 | 19.87 | -0.2357 | 19.34 | -0.7669 |
23 | 1.94 | -0.9521 | 1.95 | -0.9435 |
24 | 29.36 | -0.2577 | 29.36 | -0.2584 |
25 | -6.81 | -4.0260 | -7.29 | -4.5075 |
26 | 14.59 | -2.7362 | 14.17 | -3.1591 |
27 | 8.46 | -2.5005 | 8.41 | -2.5504 |
28 | 47.67 | 0.4739 | 47.48 | 0.2785 |
29 | 15.66 | 0.9737 | 15.62 | 0.9290 |
30 | 10.97 | 0.2471 | 10.93 | 0.2129 |
31 | 3.03 | -0.1408 | 2.87 | -0.2968 |
32 | 23.84 | 1.1585 | 23.73 | 1.0504 |
33 | 3.44 | 1.7220 | 3.20 | 1.4797 |
34 | 43.73 | 1.9829 | 43.59 | 1.8361 |
35 | 8.67 | 1.8177 | 7.95 | 1.0983 |
36 | 34.69 | 1.7165 | 34.56 | 1.5911 |
37 | 49.83 | 1.6673 | 49.86 | 1.7012 |
38 | 34.05 | 0.9447 | 34.08 | 0.9711 |
39 | 5.07 | -0.6317 | 5.00 | -0.7024 |
40 | 7.20 | -1.4961 | 7.13 | -1.5674 |
41 | 5.12 | 0.0236 | 5.00 | -0.0992 |
42 | 21.75 | 0.5484 | 21.63 | 0.4274 |
43 | 11.34 | -0.7640 | 11.14 | -0.9556 |
44 | 14.88 | -0.4194 | 14.70 | -0.6010 |
45 | 6.30 | -0.4001 | 6.01 | -0.6915 |
46 | 19.38 | -0.2199 | 19.08 | -0.5194 |
47 | 8.92 | -0.6789 | 8.90 | -0.6989 |
48 | 8.92 | -0.6789 | 8.90 | -0.6989 |
49 | 3.33 | 0.1314 | 3.01 | -0.1943 |
50 | 13.25 | 0.5472 | 12.92 | 0.2167 |
51 | 1.38 | -0.3185 | 1.00 | -0.7017 |
52 | 7.06 | -0.8383 | 6.69 | -1.2122 |
53 | 3.71 | 0.3076 | 3.34 | -0.0586 |
54 | 20.55 | 0.6457 | 20.05 | 0.1515 |
55 | 1.47 | -0.3260 | 1.35 | -0.4481 |
56 | 33.58 | 0.1836 | 33.46 | 0.0617 |
57 | 13.98 | 0.2809 | 13.76 | 0.0648 |
58 | 8.76 | 0.6636 | 8.54 | 0.4376 |
59 | 2.80 | -0.3030 | 2.68 | -0.4173 |
60 | 24.47 | 1.2719 | 24.32 | 1.1164 |
61 | 10.77 | 0.0725 | 10.69 | -0.0120 |
62 | 12.45 | -0.6547 | 12.36 | -0.7394 |
63 | 3.56 | 0.0613 | 3.41 | -0.0916 |
64 | 17.05 | -0.2456 | 16.89 | -0.4112 |
65 | 10.78 | 0.9778 | 10.72 | 0.9165 |
66 | 11.24 | 0.8407 | 11.18 | 0.7790 |
67 | 9.27 | 1.2676 | 8.96 | 0.9618 |
68 | 21.69 | -0.7084 | 21.39 | -1.0071 |
69 | 10.49 | 2.9933 | 10.00 | 2.4961 |
70 | 19.16 | 0.8594 | 18.79 | 0.4892 |
71 | 11.35 | 0.9525 | 10.91 | 0.5121 |
72 | 18.27 | 0.8748 | 17.71 | 0.3112 |
73 | 13.91 | -0.5868 | 13.56 | -0.9419 |
74 | 17.08 | -0.7223 | 16.72 | -1.0809 |
75 | 38.46 | 0.0619 | 38.42 | 0.0209 |
76 | 38.46 | 0.0619 | 38.42 | 0.0209 |
MD | 0.00 | -0.21 | ||
MAD | 1.18 | 1.21 | ||
RMSD | 1.79 | 1.83 |