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.
OPBE | OPBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 108.07 | -20.9067 | 111.24 | -17.7428 |
2 | 3.98 | -6.2185 | 11.84 | 1.6411 |
3 | -18.33 | 46.1879 | -10.99 | 53.5257 |
4 | 47.01 | -17.2106 | 61.02 | -3.1933 |
5 | 96.17 | -7.1712 | 103.95 | 0.6078 |
6 | 104.41 | 9.5498 | 110.68 | 15.8172 |
7 | -72.66 | 11.1337 | -71.91 | 11.8828 |
8 | -87.43 | 0.4265 | -86.79 | 1.0690 |
9 | 122.63 | 20.7797 | 132.45 | 30.5982 |
10 | 45.65 | -27.7828 | 51.39 | -22.0427 |
11 | -59.92 | 10.0040 | -53.62 | 16.3079 |
12 | 11.12 | 4.8321 | 13.31 | 7.0184 |
13 | -3.97 | 3.7617 | 2.28 | 10.0120 |
14 | 189.49 | -23.3495 | 195.09 | -17.7454 |
15 | 135.40 | -32.3872 | 145.63 | -22.1504 |
16 | 70.58 | -0.0702 | 72.29 | 1.6409 |
17 | 79.11 | -14.6863 | 87.20 | -6.5918 |
18 | 0.59 | 2.7338 | 3.60 | 5.7369 |
19 | 90.15 | 10.3450 | 101.76 | 21.9520 |
20 | 297.88 | -17.2473 | 304.05 | -11.0768 |
21 | 138.70 | -6.6841 | 149.36 | 3.9791 |
22 | 65.81 | -16.2108 | 74.50 | -7.5240 |
23 | 30.83 | -2.5791 | 32.52 | -0.8901 |
24 | 170.99 | 4.3670 | 183.15 | 16.5283 |
25 | -44.25 | -9.4542 | -36.13 | -1.3313 |
26 | -49.92 | 4.0066 | -44.61 | 9.3142 |
27 | -62.16 | 2.1012 | -61.96 | 2.3003 |
28 | 219.83 | -8.4633 | 228.69 | 0.3970 |
29 | 102.27 | -39.2474 | 115.75 | -25.7712 |
30 | 3.10 | 8.3369 | 9.58 | 14.8171 |
31 | 186.00 | -13.3559 | 191.44 | -7.9145 |
32 | 303.34 | -43.4274 | 314.75 | -32.0188 |
33 | 231.18 | -15.6618 | 237.30 | -9.5426 |
34 | -16.26 | -6.5447 | -10.29 | -0.5785 |
35 | -6.03 | -1.1107 | -2.29 | 2.6278 |
36 | -47.68 | -13.2474 | -42.46 | -8.0284 |
37 | -187.24 | 12.1221 | -176.74 | 22.6188 |
38 | 46.41 | 4.7519 | 54.56 | 12.9048 |
39 | 36.01 | 10.4832 | 48.62 | 23.0941 |
40 | 150.24 | 5.2661 | 169.24 | 24.2617 |
41 | 248.20 | -24.9304 | 260.46 | -12.6706 |
42 | 296.94 | -19.1469 | 303.72 | -12.3626 |
43 | 21.51 | -10.3435 | 34.26 | 2.4130 |
44 | -0.45 | -4.2010 | 1.75 | -2.0060 |
45 | 62.74 | -2.8070 | 65.21 | -0.3342 |
46 | 51.83 | 15.2099 | 55.73 | 19.1109 |
47 | 44.38 | -5.1347 | 50.43 | 0.9182 |
48 | 70.74 | -25.5816 | 80.40 | -15.9311 |
49 | 75.13 | -18.3761 | 91.06 | -2.4429 |
50 | 49.04 | -13.5842 | 56.53 | -6.0884 |
51 | 69.82 | -18.4740 | 75.74 | -12.5548 |
52 | -2.46 | 10.2383 | 3.51 | 16.2012 |
53 | 44.23 | -3.7506 | 48.34 | 0.3578 |
54 | 24.34 | 7.3950 | 40.52 | 23.5672 |
55 | 383.63 | -50.0372 | 400.01 | -33.6528 |
56 | 220.36 | -28.0999 | 226.00 | -22.4576 |
57 | 63.40 | -1.8937 | 65.48 | 0.1868 |
58 | 12.61 | -0.6139 | 16.67 | 3.4524 |
59 | 42.19 | -7.6294 | 47.54 | -2.2751 |
60 | 270.65 | -11.4725 | 282.18 | 0.0616 |
61 | 81.39 | -15.5544 | 92.83 | -4.1070 |
62 | -1.74 | -3.9479 | 1.45 | -0.7573 |
63 | 305.13 | -25.9668 | 319.71 | -11.3844 |
64 | -41.16 | 4.1949 | -37.91 | 7.4490 |
65 | 145.23 | -40.1256 | 160.01 | -25.3524 |
66 | 7.56 | -0.3203 | 15.96 | 8.0877 |
67 | 131.02 | -2.6979 | 136.32 | 2.6004 |
68 | 104.94 | 1.1878 | 109.33 | 5.5771 |
69 | 191.62 | -9.6305 | 199.09 | -2.1598 |
70 | 51.31 | -11.2841 | 64.34 | 1.7413 |
71 | 72.13 | -23.1839 | 79.34 | -15.9737 |
72 | 113.88 | -35.0574 | 118.03 | -30.9027 |
73 | -28.95 | 8.5484 | -25.67 | 11.8288 |
74 | 42.76 | 25.3645 | 45.53 | 28.1363 |
75 | 32.80 | 0.2386 | 41.64 | 9.0826 |
76 | 65.70 | 0.2055 | 67.69 | 2.1938 |
77 | 104.19 | 12.5569 | 112.37 | 20.7351 |
78 | 192.24 | -32.9956 | 201.63 | -23.6070 |
79 | 126.38 | -13.1551 | 131.79 | -7.7490 |
80 | 41.96 | 4.7423 | 45.64 | 8.4172 |
81 | 79.44 | -7.3845 | 83.99 | -2.8366 |
82 | -115.61 | 4.8265 | -109.40 | 11.0388 |
83 | -158.28 | 10.7688 | -153.23 | 15.8170 |
84 | -18.34 | 0.0014 | -15.62 | 2.7279 |
85 | -141.21 | -23.4939 | -141.65 | -23.9317 |
86 | 10.96 | 4.6017 | 13.21 | 6.8554 |
87 | -42.43 | 12.0349 | -38.01 | 16.4524 |
88 | -360.03 | 34.8529 | -350.32 | 44.5622 |
89 | -170.15 | 30.0335 | -162.52 | 37.6627 |
90 | -108.62 | 0.3807 | -107.15 | 1.8470 |
91 | 14.97 | -22.6977 | 22.23 | -15.4291 |
92 | -10.26 | -2.4134 | -3.86 | 3.9850 |
93 | 13.32 | -4.0829 | 20.24 | 2.8354 |
94 | 21.37 | -23.2557 | 28.96 | -15.6642 |
95 | -324.38 | 17.4394 | -314.18 | 27.6346 |
96 | -76.11 | 11.6402 | -68.64 | 19.1089 |
97 | -133.73 | -2.2725 | -123.77 | 7.6883 |
98 | 146.89 | -34.7171 | 154.60 | -27.0060 |
99 | 47.86 | -20.0043 | 54.46 | -13.4104 |
100 | -90.51 | 8.3402 | -89.39 | 9.4604 |
101 | -1.01 | -21.4634 | 3.83 | -16.6246 |
102 | -24.83 | -14.3026 | -11.91 | -1.3787 |
103 | -169.52 | 2.1727 | -162.35 | 9.3508 |
104 | -194.75 | 13.1533 | -193.08 | 14.8165 |
105 | -99.23 | 8.0612 | -93.06 | 14.2318 |
106 | -91.74 | 9.1758 | -85.31 | 15.6028 |
107 | -103.58 | 21.2166 | -95.25 | 29.5447 |
108 | -114.14 | 11.8217 | -101.20 | 24.7648 |
109 | -4.32 | 4.1580 | -0.69 | 7.7810 |
110 | -185.51 | 1.5010 | -180.98 | 6.0373 |
111 | -330.10 | 32.2519 | -326.08 | 36.2789 |
112 | -356.82 | 3.0193 | -347.35 | 12.4868 |
113 | 33.26 | -12.2048 | 42.98 | -2.4905 |
114 | -126.14 | 20.7548 | -116.84 | 30.0623 |
115 | -56.30 | 11.6452 | -50.30 | 17.6412 |
116 | 231.47 | -43.6836 | 240.52 | -34.6321 |
117 | -27.70 | -2.2422 | -23.89 | 1.5706 |
118 | 29.82 | -22.7503 | 32.96 | -19.6028 |
119 | 214.37 | -26.9934 | 219.91 | -21.4575 |
120 | 33.71 | -11.4625 | 39.63 | -5.5429 |
121 | -61.09 | -1.6403 | -59.20 | 0.2469 |
122 | 163.97 | -28.8979 | 170.19 | -22.6734 |
123 | -120.24 | 5.3295 | -110.90 | 14.6668 |
124 | -281.32 | 30.0636 | -279.45 | 31.9380 |
125 | 40.02 | -22.6030 | 52.60 | -10.0259 |
126 | 47.10 | -12.9535 | 55.43 | -4.6227 |
127 | -61.90 | 2.2010 | -61.82 | 2.2849 |
128 | -70.06 | -7.8813 | -56.15 | 6.0310 |
129 | -548.38 | 22.2377 | -545.35 | 25.2689 |
130 | -170.30 | 21.8090 | -162.47 | 29.6326 |
131 | -99.05 | -3.0484 | -92.16 | 3.8382 |
132 | -27.76 | 10.1463 | -25.42 | 12.4836 |
133 | 100.91 | -6.7359 | 111.21 | 3.5620 |
134 | -75.89 | 6.0467 | -74.26 | 7.6759 |
135 | 37.23 | -2.2832 | 50.30 | 10.7889 |
136 | 43.53 | -5.6502 | 48.78 | -0.3922 |
137 | -6.60 | -0.2556 | -5.43 | 0.9193 |
138 | 36.78 | -10.6876 | 44.26 | -3.2119 |
139 | -266.39 | 0.3029 | -258.78 | 7.9171 |
140 | 9.13 | -16.2600 | 13.56 | -11.8248 |
141 | -110.23 | 4.5650 | -100.56 | 14.2330 |
142 | -113.77 | -27.4984 | -106.08 | -19.8170 |
143 | -187.96 | 4.4595 | -181.14 | 11.2728 |
144 | 172.65 | -6.4053 | 181.37 | 2.3137 |
145 | -109.33 | 64.5628 | -106.42 | 67.4708 |
146 | -55.10 | -0.0960 | -50.76 | 4.2445 |
147 | -68.28 | -0.2224 | -63.90 | 4.1575 |
148 | -231.64 | 28.1377 | -226.86 | 32.9152 |
149 | -109.00 | 7.9986 | -99.43 | 17.5645 |
150 | -106.62 | 12.7435 | -100.02 | 19.3420 |
151 | -205.73 | 19.4766 | -201.96 | 23.2473 |
152 | 38.61 | -20.5800 | 45.19 | -13.9929 |
153 | 260.45 | -41.2013 | 271.98 | -29.6738 |
154 | -280.29 | 32.3654 | -279.17 | 33.4895 |
155 | -63.96 | 8.2703 | -60.45 | 11.7801 |
156 | -61.54 | 16.2470 | -57.89 | 19.8979 |
157 | -223.37 | 17.3132 | -221.37 | 19.3138 |
158 | -166.17 | -2.0500 | -161.14 | 2.9799 |
159 | 139.33 | -41.0592 | 153.86 | -26.5296 |
160 | 116.81 | -11.0118 | 127.74 | -0.0819 |
161 | -72.96 | 6.3919 | -62.95 | 16.4018 |
162 | -61.82 | 2.4274 | -61.87 | 2.3821 |
163 | -49.94 | -7.4542 | -38.41 | 4.0688 |
164 | 36.45 | -15.8414 | 44.55 | -7.7349 |
165 | -143.23 | -6.5965 | -137.94 | -1.3101 |
MD | -3.27 | 3.54 | ||
MAD | 13.67 | 13.13 | ||
RMSD | 18.15 | 17.37 |