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.
CAM-B3LYP | CAM-B3LYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 121.90 | -7.0816 | 123.04 | -5.9431 |
2 | 28.25 | 18.0517 | 30.09 | 19.8902 |
3 | -81.12 | -16.5977 | -78.95 | -14.4278 |
4 | 61.41 | -2.8027 | 65.18 | 0.9688 |
5 | 104.76 | 1.4235 | 106.97 | 3.6322 |
6 | 87.86 | -7.0033 | 89.75 | -5.1122 |
7 | -82.46 | 1.3369 | -81.80 | 1.9893 |
8 | -93.03 | -5.1643 | -92.60 | -4.7425 |
9 | 92.41 | -9.4497 | 95.54 | -6.3113 |
10 | 65.74 | -7.6946 | 67.00 | -6.4352 |
11 | -65.35 | 4.5756 | -63.74 | 6.1876 |
12 | 6.69 | 0.4017 | 7.13 | 0.8363 |
13 | -0.70 | 7.0307 | 1.45 | 9.1773 |
14 | 206.72 | -6.1227 | 208.14 | -4.7032 |
15 | 162.36 | -5.4292 | 165.29 | -2.4990 |
16 | 68.81 | -1.8414 | 69.17 | -1.4788 |
17 | 83.23 | -10.5625 | 85.88 | -7.9129 |
18 | -7.43 | -5.2897 | -6.69 | -4.5507 |
19 | 78.49 | -1.3245 | 80.77 | 0.9636 |
20 | 311.73 | -3.4035 | 313.39 | -1.7364 |
21 | 123.17 | -22.2118 | 126.09 | -19.2926 |
22 | 90.14 | 8.1130 | 92.41 | 10.3830 |
23 | 30.17 | -3.2344 | 30.70 | -2.7048 |
24 | 154.50 | -12.1226 | 157.54 | -9.0772 |
25 | -26.13 | 8.6645 | -23.95 | 10.8510 |
26 | -51.43 | 2.4887 | -50.20 | 3.7243 |
27 | -69.48 | -5.2186 | -69.18 | -4.9218 |
28 | 231.65 | 3.3549 | 233.95 | 5.6591 |
29 | 136.93 | -4.5894 | 141.19 | -0.3275 |
30 | 8.54 | 13.7837 | 10.13 | 15.3730 |
31 | 198.93 | -0.4198 | 200.88 | 1.5277 |
32 | 318.51 | -28.2551 | 321.23 | -25.5361 |
33 | 245.69 | -1.1523 | 248.06 | 1.2191 |
34 | -1.57 | 8.1493 | 0.06 | 9.7786 |
35 | -13.50 | -8.5814 | -12.34 | -7.4209 |
36 | -38.84 | -4.4073 | -37.19 | -2.7619 |
37 | -216.73 | -17.3690 | -212.38 | -13.0229 |
38 | 44.19 | 2.5313 | 46.60 | 4.9452 |
39 | 26.34 | 0.8209 | 29.81 | 4.2887 |
40 | 131.85 | -13.1283 | 136.92 | -8.0567 |
41 | 279.75 | 6.6113 | 282.67 | 9.5404 |
42 | 313.28 | -2.8011 | 315.05 | -1.0346 |
43 | 12.95 | -18.8992 | 16.89 | -14.9571 |
44 | 2.91 | -0.8384 | 3.58 | -0.1761 |
45 | 61.65 | -3.8966 | 62.15 | -3.3955 |
46 | 21.00 | -15.6212 | 21.94 | -14.6833 |
47 | 59.13 | 9.6161 | 60.38 | 10.8667 |
48 | 85.18 | -11.1454 | 87.93 | -8.3991 |
49 | 86.27 | -7.2316 | 90.17 | -3.3298 |
50 | 58.51 | -4.1095 | 60.99 | -1.6307 |
51 | 94.89 | 6.5977 | 96.45 | 8.1513 |
52 | -27.59 | -14.8921 | -25.74 | -13.0464 |
53 | 36.82 | -11.1606 | 38.26 | -9.7271 |
54 | 6.37 | -10.5744 | 10.52 | -6.4284 |
55 | 418.68 | -14.9856 | 423.79 | -9.8743 |
56 | 246.06 | -2.3974 | 247.79 | -0.6627 |
57 | 61.68 | -3.6200 | 62.03 | -3.2687 |
58 | 19.03 | 5.8118 | 19.78 | 6.5602 |
59 | 48.28 | -1.5366 | 50.32 | 0.5065 |
60 | 287.41 | 5.2849 | 289.99 | 7.8643 |
61 | 89.97 | -6.9737 | 93.29 | -3.6527 |
62 | 1.50 | -0.7102 | 2.57 | 0.3649 |
63 | 312.39 | -18.7070 | 317.40 | -13.6975 |
64 | -47.30 | -1.9432 | -46.68 | -1.3182 |
65 | 174.38 | -10.9730 | 178.89 | -6.4677 |
66 | 8.69 | 0.8173 | 10.48 | 2.6025 |
67 | 130.74 | -2.9742 | 132.14 | -1.5713 |
68 | 109.64 | 5.8879 | 110.78 | 7.0345 |
69 | 209.66 | 8.4085 | 211.71 | 10.4578 |
70 | 62.45 | -0.1436 | 65.49 | 2.9010 |
71 | 84.72 | -10.5914 | 86.61 | -8.7062 |
72 | 130.41 | -18.5309 | 131.44 | -17.4927 |
73 | -43.70 | -6.1963 | -42.56 | -5.0537 |
74 | -3.45 | -20.8374 | -2.38 | -19.7725 |
75 | 38.15 | 5.5935 | 40.40 | 7.8391 |
76 | 63.81 | -1.6816 | 64.19 | -1.3068 |
77 | 96.95 | 5.3089 | 99.26 | 7.6177 |
78 | 211.88 | -13.3555 | 214.44 | -10.7989 |
79 | 138.25 | -1.2877 | 140.09 | 0.5569 |
80 | 28.95 | -8.2747 | 30.27 | -6.9527 |
81 | 89.19 | 2.3649 | 90.37 | 3.5413 |
82 | -120.03 | 0.4068 | -118.65 | 1.7909 |
83 | -180.21 | -11.1592 | -178.58 | -9.5301 |
84 | -19.88 | -1.5319 | -19.25 | -0.9081 |
85 | -131.25 | -13.5333 | -130.40 | -12.6869 |
86 | 6.72 | 0.3600 | 7.18 | 0.8195 |
87 | -74.64 | -20.1767 | -73.17 | -18.7051 |
88 | -418.16 | -23.2761 | -415.70 | -20.8121 |
89 | -212.75 | -12.5673 | -211.09 | -10.9158 |
90 | -109.19 | -0.1904 | -108.42 | 0.5812 |
91 | 30.03 | -7.6338 | 32.03 | -5.6341 |
92 | -10.75 | -2.9098 | -8.41 | -0.5639 |
93 | 31.01 | 13.6079 | 32.60 | 15.2005 |
94 | 37.92 | -6.7034 | 39.94 | -4.6864 |
95 | -369.00 | -27.1808 | -365.14 | -23.3206 |
96 | -90.88 | -3.1267 | -89.36 | -1.6073 |
97 | -135.90 | -4.4408 | -133.56 | -2.0996 |
98 | 173.38 | -8.2250 | 175.69 | -5.9117 |
99 | 62.41 | -5.4583 | 64.00 | -3.8642 |
100 | -99.73 | -0.8818 | -99.29 | -0.4383 |
101 | 14.07 | -6.3852 | 15.67 | -4.7792 |
102 | -12.24 | -1.7083 | -8.82 | 1.7103 |
103 | -166.93 | 4.7623 | -165.26 | 6.4359 |
104 | -221.76 | -13.8562 | -220.90 | -13.0017 |
105 | -104.87 | 2.4136 | -103.34 | 3.9476 |
106 | -102.71 | -1.7922 | -100.79 | 0.1282 |
107 | -104.29 | 20.5072 | -102.74 | 22.0542 |
108 | -130.74 | -4.7779 | -128.26 | -2.3006 |
109 | -1.03 | 7.4417 | -0.24 | 8.2334 |
110 | -197.09 | -10.0721 | -195.43 | -8.4134 |
111 | -364.25 | -1.8967 | -362.81 | -0.4590 |
112 | -382.20 | -22.3545 | -379.84 | -19.9958 |
113 | 25.47 | -19.9929 | 28.67 | -16.7921 |
114 | -143.53 | 3.3717 | -140.94 | 5.9630 |
115 | -68.45 | -0.5093 | -67.00 | 0.9427 |
116 | 268.07 | -7.0799 | 270.68 | -4.4750 |
117 | -27.82 | -2.3575 | -26.50 | -1.0465 |
118 | 40.24 | -12.3230 | 41.27 | -11.2929 |
119 | 246.02 | 4.6535 | 247.72 | 6.3517 |
120 | 46.17 | 0.9908 | 47.81 | 2.6308 |
121 | -65.15 | -5.6968 | -64.49 | -5.0415 |
122 | 166.36 | -26.5064 | 168.39 | -24.4719 |
123 | -115.03 | 10.5350 | -113.04 | 12.5260 |
124 | -330.37 | -18.9846 | -329.12 | -17.7395 |
125 | 47.77 | -14.8575 | 51.29 | -11.3293 |
126 | 53.14 | -6.9093 | 55.07 | -4.9825 |
127 | -69.29 | -5.1887 | -69.03 | -4.9321 |
128 | -70.64 | -8.4558 | -65.96 | -3.7842 |
129 | -605.97 | -35.3496 | -603.95 | -33.3369 |
130 | -217.89 | -25.7792 | -216.21 | -24.0995 |
131 | -97.09 | -1.0883 | -95.43 | 0.5648 |
132 | -49.19 | -11.2812 | -47.75 | -9.8404 |
133 | 118.84 | 11.1899 | 121.10 | 13.4554 |
134 | -81.65 | 0.2850 | -81.24 | 0.7012 |
135 | 54.93 | 15.4240 | 57.65 | 18.1385 |
136 | 37.84 | -11.3395 | 39.65 | -9.5241 |
137 | -8.76 | -2.4090 | -8.37 | -2.0220 |
138 | 47.93 | 0.4568 | 49.51 | 2.0416 |
139 | -267.39 | -0.6964 | -265.25 | 1.4457 |
140 | 13.57 | -11.8192 | 15.25 | -10.1389 |
141 | -120.28 | -5.4829 | -118.47 | -3.6709 |
142 | -102.05 | -15.7873 | -99.22 | -12.9541 |
143 | -189.97 | 2.4477 | -188.37 | 4.0466 |
144 | 175.27 | -3.7841 | 178.09 | -0.9677 |
145 | -209.63 | -35.7430 | -208.13 | -34.2373 |
146 | -66.37 | -11.3678 | -65.15 | -10.1482 |
147 | -71.19 | -3.1366 | -69.89 | -1.8305 |
148 | -299.00 | -39.2255 | -297.64 | -37.8649 |
149 | -119.41 | -2.4143 | -117.36 | -0.3666 |
150 | -129.70 | -10.3368 | -128.11 | -8.7401 |
151 | -230.95 | -5.7452 | -229.77 | -4.5593 |
152 | 55.27 | -3.9200 | 57.14 | -2.0464 |
153 | 285.46 | -16.1904 | 289.38 | -12.2681 |
154 | -338.65 | -25.9882 | -337.58 | -24.9182 |
155 | -93.38 | -21.1477 | -92.19 | -19.9614 |
156 | -91.32 | -13.5287 | -89.93 | -12.1392 |
157 | -251.95 | -11.2673 | -251.31 | -10.6274 |
158 | -186.01 | -21.8874 | -184.61 | -20.4869 |
159 | 182.11 | 1.7170 | 186.70 | 6.3119 |
160 | 133.46 | 5.6421 | 136.76 | 8.9383 |
161 | -66.64 | 12.7158 | -63.67 | 15.6844 |
162 | -69.39 | -5.1376 | -69.16 | -4.9106 |
163 | -58.21 | -15.7310 | -55.65 | -13.1685 |
164 | 50.92 | -1.3720 | 53.18 | 0.8937 |
165 | -157.59 | -20.9558 | -155.57 | -18.9427 |
MD | -5.61 | -3.68 | ||
MAD | 8.79 | 8.04 | ||
RMSD | 11.72 | 10.84 |