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.
BMK | BMK-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 123.39 | -5.5883 | 124.90 | -4.0800 |
2 | 25.43 | 15.2349 | 28.14 | 17.9365 |
3 | -60.56 | 3.9555 | -56.93 | 7.5915 |
4 | 58.64 | -5.5752 | 64.93 | 0.7109 |
5 | 109.88 | 6.5388 | 112.96 | 9.6159 |
6 | 102.18 | 7.3214 | 105.15 | 10.2913 |
7 | -88.02 | -4.2240 | -87.46 | -3.6637 |
8 | -94.38 | -6.5186 | -93.85 | -5.9927 |
9 | 108.24 | 6.3812 | 113.46 | 11.6018 |
10 | 68.11 | -5.3224 | 70.09 | -3.3405 |
11 | -71.57 | -1.6435 | -69.21 | 0.7180 |
12 | 6.89 | 0.5939 | 7.47 | 1.1730 |
13 | -1.41 | 6.3207 | 1.76 | 9.4858 |
14 | 200.77 | -12.0691 | 202.97 | -9.8687 |
15 | 162.57 | -5.2142 | 167.13 | -0.6561 |
16 | 70.37 | -0.2841 | 70.82 | 0.1716 |
17 | 94.52 | 0.7235 | 98.10 | 4.3062 |
18 | -1.44 | 0.7043 | -0.42 | 1.7221 |
19 | 88.84 | 9.0333 | 92.49 | 12.6841 |
20 | 315.70 | 0.5760 | 318.21 | 3.0856 |
21 | 149.72 | 4.3362 | 154.46 | 9.0794 |
22 | 84.75 | 2.7270 | 88.22 | 6.1920 |
23 | 27.50 | -5.9056 | 28.23 | -5.1813 |
24 | 171.25 | 4.6326 | 176.36 | 9.7437 |
25 | -33.06 | 1.7419 | -29.72 | 5.0768 |
26 | -50.92 | 3.0020 | -48.98 | 4.9410 |
27 | -67.17 | -2.9149 | -66.87 | -2.6113 |
28 | 233.42 | 5.1279 | 236.97 | 8.6747 |
29 | 140.98 | -0.5421 | 148.00 | 6.4737 |
30 | 5.99 | 11.2282 | 8.27 | 13.5093 |
31 | 200.17 | 0.8159 | 202.96 | 3.6089 |
32 | 336.92 | -9.8491 | 341.50 | -5.2664 |
33 | 242.69 | -4.1466 | 246.04 | -0.7980 |
34 | -7.99 | 1.7303 | -5.60 | 4.1157 |
35 | -10.16 | -5.2452 | -8.34 | -3.4242 |
36 | -40.52 | -6.0942 | -37.96 | -3.5308 |
37 | -207.66 | -8.2952 | -200.50 | -1.1387 |
38 | 50.78 | 9.1206 | 54.64 | 12.9830 |
39 | 28.39 | 2.8692 | 33.98 | 8.4614 |
40 | 143.59 | -1.3887 | 151.94 | 6.9664 |
41 | 287.29 | 14.1593 | 292.24 | 19.1064 |
42 | 316.98 | 0.8928 | 319.72 | 3.6379 |
43 | 18.53 | -13.3171 | 24.92 | -6.9308 |
44 | 1.90 | -1.8500 | 2.86 | -0.8882 |
45 | 66.37 | 0.8258 | 67.10 | 1.5555 |
46 | 37.13 | 0.5062 | 38.72 | 2.0986 |
47 | 52.24 | 2.7214 | 53.90 | 4.3866 |
48 | 92.20 | -4.1243 | 96.53 | 0.2013 |
49 | 90.00 | -3.5053 | 96.58 | 3.0781 |
50 | 53.73 | -8.8897 | 57.50 | -5.1207 |
51 | 90.62 | 2.3265 | 92.63 | 4.3379 |
52 | -18.61 | -5.9153 | -15.80 | -3.1031 |
53 | 45.65 | -2.3373 | 47.71 | -0.2747 |
54 | 13.60 | -3.3500 | 20.25 | 3.3029 |
55 | 423.06 | -10.6061 | 431.15 | -2.5154 |
56 | 242.91 | -5.5443 | 245.19 | -3.2680 |
57 | 66.22 | 0.9269 | 66.77 | 1.4767 |
58 | 18.62 | 5.3977 | 19.79 | 6.5687 |
59 | 39.63 | -10.1870 | 42.20 | -7.6139 |
60 | 293.80 | 11.6806 | 298.09 | 15.9655 |
61 | 93.45 | -3.4928 | 98.59 | 1.6547 |
62 | -0.11 | -2.3217 | 1.41 | -0.7943 |
63 | 332.46 | 1.3639 | 340.10 | 8.9985 |
64 | -39.79 | 5.5635 | -39.01 | 6.3464 |
65 | 176.06 | -9.2938 | 183.29 | -2.0690 |
66 | 12.81 | 4.9316 | 15.67 | 7.7953 |
67 | 141.16 | 7.4452 | 143.36 | 9.6393 |
68 | 112.18 | 8.4351 | 113.71 | 9.9573 |
69 | 207.92 | 6.6704 | 210.81 | 9.5575 |
70 | 66.56 | 3.9654 | 71.53 | 8.9344 |
71 | 92.18 | -3.1367 | 95.16 | -0.1580 |
72 | 138.46 | -10.4727 | 139.84 | -9.0999 |
73 | -34.64 | 2.8602 | -32.78 | 4.7205 |
74 | 12.56 | -4.8305 | 14.30 | -3.0920 |
75 | 42.92 | 10.3646 | 46.18 | 13.6241 |
76 | 65.28 | -0.2170 | 65.79 | 0.2887 |
77 | 109.31 | 17.6709 | 112.90 | 21.2618 |
78 | 220.98 | -4.2587 | 224.86 | -0.3795 |
79 | 135.48 | -4.0554 | 137.81 | -1.7235 |
80 | 39.75 | 2.5254 | 41.96 | 4.7371 |
81 | 88.75 | 1.9276 | 90.31 | 3.4891 |
82 | -117.81 | 2.6268 | -115.64 | 4.7965 |
83 | -179.43 | -10.3839 | -176.88 | -7.8350 |
84 | -19.40 | -1.0541 | -18.37 | -0.0238 |
85 | -127.08 | -9.3656 | -126.30 | -8.5880 |
86 | 6.97 | 0.6135 | 7.59 | 1.2267 |
87 | -57.18 | -2.7171 | -54.72 | -0.2598 |
88 | -394.46 | 0.4228 | -390.33 | 4.5607 |
89 | -194.22 | 5.9603 | -191.51 | 8.6717 |
90 | -110.46 | -1.4603 | -109.83 | -0.8340 |
91 | 34.01 | -3.6523 | 37.09 | -0.5740 |
92 | -9.38 | -1.5411 | -5.45 | 2.3920 |
93 | 34.37 | 16.9634 | 36.89 | 19.4880 |
94 | 34.31 | -10.3123 | 37.28 | -7.3406 |
95 | -348.08 | -6.2603 | -341.59 | 0.2226 |
96 | -82.90 | 4.8503 | -80.41 | 7.3409 |
97 | -136.32 | -4.8610 | -132.47 | -1.0089 |
98 | 170.73 | -10.8791 | 174.01 | -7.5917 |
99 | 64.28 | -3.5850 | 66.70 | -1.1674 |
100 | -97.54 | 1.3139 | -96.93 | 1.9196 |
101 | 14.24 | -6.2129 | 16.28 | -4.1766 |
102 | -11.85 | -1.3200 | -6.14 | 4.3871 |
103 | -163.47 | 8.2284 | -160.84 | 10.8530 |
104 | -216.61 | -8.7123 | -215.36 | -7.4632 |
105 | -105.09 | 2.1963 | -102.66 | 4.6276 |
106 | -97.50 | 3.4127 | -94.63 | 6.2884 |
107 | -107.12 | 17.6721 | -104.65 | 20.1484 |
108 | -114.67 | 11.2905 | -110.46 | 15.5018 |
109 | -1.97 | 6.5052 | -0.79 | 7.6824 |
110 | -198.17 | -11.1526 | -195.46 | -8.4515 |
111 | -364.95 | -2.5933 | -362.76 | -0.4076 |
112 | -361.81 | -1.9649 | -357.86 | 1.9858 |
113 | 39.43 | -6.0378 | 44.57 | -0.9014 |
114 | -138.02 | 8.8803 | -133.94 | 12.9622 |
115 | -67.67 | 0.2770 | -65.58 | 2.3635 |
116 | 282.11 | 6.9576 | 286.05 | 10.8919 |
117 | -26.97 | -1.5135 | -25.11 | 0.3520 |
118 | 42.88 | -9.6845 | 44.41 | -8.1593 |
119 | 243.61 | 2.2379 | 246.12 | 4.7513 |
120 | 40.17 | -5.0039 | 42.42 | -2.7524 |
121 | -63.39 | -3.9425 | -62.39 | -2.9402 |
122 | 190.81 | -2.0506 | 194.04 | 1.1711 |
123 | -118.55 | 7.0161 | -115.29 | 10.2842 |
124 | -308.19 | 3.1941 | -306.55 | 4.8381 |
125 | 43.86 | -18.7664 | 49.55 | -13.0740 |
126 | 57.83 | -2.2151 | 60.96 | 0.9071 |
127 | -67.10 | -2.9986 | -66.86 | -2.7564 |
128 | -63.11 | -0.9281 | -55.42 | 6.7611 |
129 | -599.39 | -28.7733 | -596.37 | -25.7575 |
130 | -190.52 | 1.5904 | -187.73 | 4.3758 |
131 | -96.08 | -0.0801 | -93.48 | 2.5241 |
132 | -41.14 | -3.2354 | -39.02 | -1.1156 |
133 | 111.62 | 3.9679 | 115.23 | 7.5815 |
134 | -76.28 | 5.6570 | -75.75 | 6.1852 |
135 | 60.64 | 21.1257 | 64.76 | 25.2513 |
136 | 45.88 | -3.2951 | 48.56 | -0.6165 |
137 | -6.64 | -0.2898 | -6.12 | 0.2290 |
138 | 49.02 | 1.5542 | 51.48 | 4.0057 |
139 | -269.24 | -2.5478 | -265.78 | 0.9117 |
140 | 16.43 | -8.9559 | 18.79 | -6.5985 |
141 | -126.45 | -11.6562 | -123.54 | -8.7450 |
142 | -103.71 | -17.4410 | -99.40 | -13.1345 |
143 | -186.92 | 5.4944 | -184.31 | 8.1015 |
144 | 183.92 | 4.8625 | 188.16 | 9.1042 |
145 | -181.42 | -7.5330 | -178.96 | -5.0656 |
146 | -59.35 | -4.3407 | -57.29 | -2.2888 |
147 | -65.66 | 2.4002 | -63.91 | 4.1442 |
148 | -261.15 | -1.3730 | -259.01 | 0.7655 |
149 | -121.36 | -4.3597 | -118.08 | -1.0796 |
150 | -119.20 | 0.1685 | -116.54 | 2.8281 |
151 | -227.50 | -2.2923 | -225.95 | -0.7431 |
152 | 57.10 | -2.0898 | 59.91 | 0.7259 |
153 | 287.74 | -13.9161 | 294.02 | -7.6300 |
154 | -312.45 | 0.2081 | -310.91 | 1.7450 |
155 | -77.31 | -5.0755 | -75.30 | -3.0706 |
156 | -88.95 | -11.1616 | -87.09 | -9.2996 |
157 | -247.97 | -7.2859 | -246.93 | -6.2453 |
158 | -173.41 | -9.2836 | -171.24 | -7.1151 |
159 | 184.91 | 4.5178 | 192.39 | 11.9951 |
160 | 128.44 | 0.6169 | 133.71 | 5.8921 |
161 | -77.07 | 2.2819 | -72.63 | 6.7231 |
162 | -67.21 | -2.9615 | -67.06 | -2.8104 |
163 | -50.72 | -8.2327 | -46.49 | -4.0110 |
164 | 55.89 | 3.5987 | 59.29 | 7.0069 |
165 | -150.75 | -14.1209 | -147.50 | -10.8748 |
MD | -0.83 | 2.16 | ||
MAD | 5.52 | 5.78 | ||
RMSD | 7.24 | 7.63 |