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.
B1B95 | B1B95-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 607.98 | 0.9563 | 609.21 | 2.1861 |
2 | 409.26 | -1.7130 | 409.90 | -1.0680 |
3 | 468.45 | -2.5168 | 468.90 | -2.0662 |
4 | 709.80 | -3.2832 | 710.90 | -2.1764 |
5 | 344.15 | 0.3961 | 344.27 | 0.5222 |
6 | 501.46 | -0.5798 | 501.87 | -0.1675 |
7 | 481.98 | -0.3018 | 482.49 | 0.2084 |
8 | 473.99 | -0.6449 | 474.49 | -0.1418 |
9 | 579.22 | -3.0827 | 580.02 | -2.2788 |
10 | 259.61 | 0.8283 | 259.69 | 0.9059 |
11 | 226.11 | 1.2462 | 226.13 | 1.2746 |
12 | 294.35 | -2.1751 | 294.48 | -2.0539 |
13 | 435.77 | -2.5074 | 436.30 | -1.9798 |
14 | 133.58 | -1.1392 | 133.79 | -0.9320 |
15 | 149.64 | -2.7325 | 150.05 | -2.3165 |
16 | 417.12 | -13.8512 | 417.61 | -13.3580 |
17 | 528.82 | -7.0714 | 530.64 | -5.2484 |
18 | 305.05 | 14.4677 | 305.11 | 14.5325 |
19 | 257.33 | -3.2865 | 257.52 | -3.1004 |
20 | 343.35 | -3.5893 | 343.91 | -3.0349 |
21 | 339.99 | 4.2394 | 340.18 | 4.4284 |
22 | 286.08 | 5.2952 | 286.38 | 5.5997 |
23 | 208.66 | -0.1212 | 208.93 | 0.1524 |
24 | 170.91 | 2.5504 | 171.35 | 2.9874 |
25 | 235.89 | 1.5418 | 236.93 | 2.5807 |
26 | 225.87 | 0.6032 | 226.50 | 1.2301 |
27 | 179.53 | 2.1681 | 179.77 | 2.4057 |
28 | 306.94 | -5.7099 | 308.84 | -3.8068 |
29 | 286.38 | 0.9284 | 286.76 | 1.3097 |
30 | 130.32 | 2.1955 | 130.52 | 2.4010 |
31 | 127.46 | 1.0688 | 127.89 | 1.5011 |
32 | 101.31 | -0.1516 | 101.55 | 0.0866 |
33 | 106.87 | -2.6249 | 106.87 | -2.6249 |
34 | 105.69 | -1.5156 | 105.69 | -1.5153 |
35 | 139.08 | -2.5621 | 139.08 | -2.5618 |
36 | 229.14 | -3.8274 | 229.15 | -3.8222 |
37 | 82.22 | -1.9965 | 82.22 | -1.9961 |
38 | 190.04 | -0.6967 | 190.08 | -0.6573 |
39 | 305.97 | -1.9010 | 306.04 | -1.8263 |
40 | 418.23 | -2.1882 | 418.33 | -2.0869 |
41 | 263.57 | -2.5864 | 263.68 | -2.4805 |
42 | 403.58 | -1.9438 | 403.77 | -1.7515 |
43 | 295.27 | -2.7470 | 295.30 | -2.7225 |
44 | 121.73 | -25.2906 | 121.73 | -25.2903 |
45 | 225.41 | -3.0674 | 225.41 | -3.0672 |
46 | 257.50 | -2.2347 | 257.50 | -2.2342 |
47 | 177.21 | -4.1417 | 177.21 | -4.1413 |
48 | 153.36 | 0.6097 | 153.36 | 0.6103 |
49 | 124.57 | 3.7517 | 124.57 | 3.7524 |
50 | 54.42 | 1.3394 | 54.42 | 1.3422 |
51 | 36.51 | -2.5335 | 36.51 | -2.5299 |
52 | 241.77 | -0.5021 | 241.93 | -0.3443 |
53 | 87.79 | 0.0573 | 87.79 | 0.0585 |
54 | 183.09 | -0.8228 | 183.12 | -0.7885 |
55 | 106.72 | -0.7766 | 106.72 | -0.7750 |
56 | 128.87 | 2.4009 | 128.87 | 2.4025 |
57 | 68.07 | 2.6183 | 68.07 | 2.6225 |
58 | 63.29 | 0.4860 | 63.29 | 0.4912 |
59 | 117.09 | -0.5005 | 117.09 | -0.4962 |
60 | 108.76 | 4.5119 | 108.77 | 4.5188 |
61 | 60.36 | 0.6054 | 60.37 | 0.6238 |
62 | 3.97 | 1.2998 | 4.26 | 1.5909 |
63 | 62.74 | -4.7200 | 62.74 | -4.7182 |
64 | 81.96 | -3.0309 | 81.96 | -3.0299 |
65 | 279.71 | -1.5829 | 279.86 | -1.4256 |
66 | 88.66 | -16.5810 | 88.66 | -16.5800 |
67 | 181.32 | -1.2045 | 181.32 | -1.2036 |
68 | 83.02 | -0.0756 | 83.02 | -0.0753 |
69 | 180.98 | -1.6096 | 180.99 | -1.6019 |
70 | 310.90 | -2.5178 | 311.00 | -2.4235 |
71 | 155.88 | -2.7731 | 155.97 | -2.6826 |
72 | 71.57 | -1.9971 | 71.58 | -1.9930 |
73 | 208.94 | -4.2277 | 209.16 | -4.0058 |
74 | 159.78 | -4.0026 | 159.78 | -3.9984 |
75 | 121.10 | -1.5225 | 121.12 | -1.4971 |
76 | 72.86 | -1.0582 | 72.86 | -1.0568 |
77 | 320.26 | -4.6871 | 320.91 | -4.0418 |
78 | 187.62 | -5.4345 | 187.62 | -5.4320 |
79 | 141.41 | -1.2997 | 141.41 | -1.2961 |
80 | 170.42 | -1.7966 | 170.43 | -1.7939 |
81 | 106.96 | 1.1410 | 106.96 | 1.1423 |
82 | 134.65 | 1.9322 | 134.65 | 1.9336 |
83 | 305.21 | -3.8902 | 305.41 | -3.6889 |
84 | 359.06 | -0.8690 | 359.19 | -0.7387 |
85 | 445.77 | -0.3076 | 446.07 | -0.0058 |
86 | 562.10 | -2.0040 | 562.61 | -1.4906 |
87 | 437.64 | -1.8032 | 437.92 | -1.5172 |
88 | 280.15 | 0.7329 | 280.28 | 0.8589 |
89 | 373.17 | -1.4950 | 373.43 | -1.2317 |
90 | 392.13 | 1.9875 | 392.25 | 2.1096 |
91 | 203.33 | -2.5572 | 203.39 | -2.4988 |
92 | 231.85 | 3.9656 | 231.93 | 4.0482 |
93 | 273.91 | 3.0631 | 274.07 | 3.2215 |
94 | 138.94 | -8.4856 | 139.02 | -8.4127 |
95 | 176.42 | 0.8910 | 176.48 | 0.9487 |
96 | 264.97 | -4.1165 | 265.20 | -3.8872 |
97 | 92.49 | -1.2946 | 92.62 | -1.1649 |
98 | 164.76 | -1.4681 | 164.86 | -1.3686 |
99 | 168.79 | 3.6612 | 169.02 | 3.8891 |
MD | -1.35 | -1.13 | ||
MAD | 2.84 | 2.76 | ||
RMSD | 4.52 | 4.43 |