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.
BPBE | BPBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 111.26 | -17.7183 | 113.87 | -15.1138 |
2 | 10.39 | 0.1862 | 14.15 | 3.9555 |
3 | -36.63 | 27.8890 | -32.20 | 32.3167 |
4 | 54.28 | -9.9334 | 62.16 | -2.0516 |
5 | 98.81 | -4.5309 | 102.97 | -0.3755 |
6 | 105.72 | 10.8607 | 109.71 | 14.8498 |
7 | -77.49 | 6.3015 | -76.08 | 7.7085 |
8 | -85.22 | 2.6426 | -84.33 | 3.5275 |
9 | 117.58 | 15.7273 | 123.63 | 21.7771 |
10 | 58.36 | -15.0758 | 60.95 | -12.4822 |
11 | -55.86 | 14.0632 | -52.42 | 17.5090 |
12 | 10.10 | 3.8034 | 10.99 | 4.7017 |
13 | -6.37 | 1.3528 | -1.96 | 5.7680 |
14 | 197.55 | -15.2882 | 200.53 | -12.3127 |
15 | 146.01 | -21.7798 | 151.97 | -15.8148 |
16 | 69.86 | -0.7928 | 70.54 | -0.1133 |
17 | 81.59 | -12.2025 | 86.83 | -6.9610 |
18 | -0.49 | 1.6555 | 0.92 | 3.0595 |
19 | 83.63 | 3.8218 | 88.15 | 8.3431 |
20 | 299.53 | -15.5951 | 302.70 | -12.4331 |
21 | 130.63 | -14.7590 | 136.50 | -8.8880 |
22 | 73.18 | -8.8440 | 78.09 | -3.9318 |
23 | 30.67 | -2.7339 | 31.73 | -1.6769 |
24 | 162.59 | -4.0316 | 168.99 | 2.3704 |
25 | -38.52 | -3.7199 | -33.94 | 0.8578 |
26 | -50.60 | 3.3231 | -47.99 | 5.9309 |
27 | -62.17 | 2.0868 | -61.60 | 2.6576 |
28 | 224.00 | -4.2971 | 228.83 | 0.5405 |
29 | 116.20 | -25.3238 | 124.49 | -17.0341 |
30 | 8.28 | 13.5223 | 11.31 | 16.5501 |
31 | 186.50 | -12.8589 | 190.46 | -8.8954 |
32 | 320.72 | -26.0439 | 325.62 | -21.1494 |
33 | 228.59 | -18.2439 | 233.56 | -13.2808 |
34 | -9.42 | 0.2922 | -6.16 | 3.5521 |
35 | -5.97 | -1.0566 | -3.86 | 1.0542 |
36 | -40.46 | -6.0348 | -37.24 | -2.8145 |
37 | -189.93 | 9.4257 | -181.76 | 17.6035 |
38 | 51.84 | 10.1885 | 57.15 | 15.4965 |
39 | 29.64 | 4.1146 | 36.67 | 11.1492 |
40 | 147.08 | 2.1038 | 157.51 | 12.5364 |
41 | 260.97 | -12.1665 | 266.63 | -6.5074 |
42 | 300.09 | -15.9966 | 303.46 | -12.6187 |
43 | 17.81 | -14.0353 | 25.85 | -5.9954 |
44 | 1.62 | -2.1281 | 3.17 | -0.5780 |
45 | 62.80 | -2.7416 | 63.81 | -1.7398 |
46 | 43.47 | 6.8458 | 45.28 | 8.6516 |
47 | 48.01 | -1.5044 | 50.40 | 0.8818 |
48 | 81.33 | -14.9955 | 87.09 | -9.2370 |
49 | 81.18 | -12.3261 | 89.62 | -3.8847 |
50 | 51.12 | -11.5016 | 56.69 | -5.9332 |
51 | 81.56 | -6.7303 | 84.60 | -3.6924 |
52 | -12.84 | -0.1462 | -9.12 | 3.5702 |
53 | 43.97 | -4.0088 | 46.72 | -1.2604 |
54 | 20.44 | 3.4871 | 28.91 | 11.9667 |
55 | 388.85 | -44.8190 | 399.41 | -34.2544 |
56 | 227.75 | -20.7057 | 231.18 | -17.2747 |
57 | 63.05 | -2.2466 | 63.70 | -1.5990 |
58 | 15.69 | 2.4685 | 17.28 | 4.0546 |
59 | 39.58 | -10.2338 | 44.06 | -5.7517 |
60 | 270.67 | -11.4509 | 276.21 | -5.9156 |
61 | 84.43 | -12.5075 | 91.39 | -5.5491 |
62 | -0.45 | -2.6576 | 1.78 | -0.4293 |
63 | 305.68 | -25.4156 | 315.48 | -15.6199 |
64 | -40.34 | 5.0190 | -39.24 | 6.1148 |
65 | 158.53 | -26.8257 | 167.46 | -17.9028 |
66 | 11.63 | 3.7558 | 15.32 | 7.4463 |
67 | 132.65 | -1.0654 | 135.78 | 2.0689 |
68 | 105.59 | 1.8393 | 107.98 | 4.2293 |
69 | 191.82 | -9.4237 | 196.04 | -5.2031 |
70 | 56.53 | -6.0613 | 62.57 | -0.0278 |
71 | 82.04 | -13.2778 | 85.77 | -9.5490 |
72 | 128.49 | -20.4448 | 130.39 | -18.5510 |
73 | -29.89 | 7.6117 | -27.47 | 10.0359 |
74 | 30.74 | 13.3516 | 32.88 | 15.4911 |
75 | 34.91 | 2.3496 | 39.40 | 6.8387 |
76 | 65.19 | -0.3046 | 65.88 | 0.3786 |
77 | 96.10 | 4.4621 | 101.14 | 9.5006 |
78 | 206.27 | -18.9710 | 211.34 | -13.8974 |
79 | 124.42 | -15.1148 | 128.44 | -11.0933 |
80 | 40.18 | 2.9555 | 42.90 | 5.6802 |
81 | 79.17 | -7.6536 | 81.63 | -5.1989 |
82 | -114.22 | 6.2222 | -111.31 | 9.1297 |
83 | -158.92 | 10.1238 | -155.61 | 13.4408 |
84 | -18.95 | -0.6061 | -17.53 | 0.8089 |
85 | -134.05 | -16.3300 | -132.42 | -14.6981 |
86 | 10.03 | 3.6671 | 10.97 | 4.6138 |
87 | -46.91 | 7.5482 | -44.06 | 10.4008 |
88 | -377.41 | 17.4798 | -372.32 | 22.5699 |
89 | -181.96 | 18.2199 | -178.50 | 21.6790 |
90 | -106.85 | 2.1502 | -105.44 | 3.5608 |
91 | 30.62 | -7.0418 | 34.72 | -2.9378 |
92 | -9.24 | -1.4014 | -4.74 | 3.1034 |
93 | 17.31 | -0.0961 | 20.71 | 3.3092 |
94 | 26.28 | -18.3434 | 30.35 | -14.2684 |
95 | -335.85 | 5.9705 | -328.38 | 13.4341 |
96 | -84.54 | 3.2088 | -81.33 | 6.4181 |
97 | -133.16 | -1.6949 | -128.06 | 3.4030 |
98 | 152.54 | -29.0661 | 157.55 | -24.0579 |
99 | 52.74 | -15.1241 | 55.99 | -11.8764 |
100 | -89.39 | 9.4647 | -88.45 | 10.3993 |
101 | 5.19 | -15.2637 | 8.54 | -11.9097 |
102 | -14.08 | -3.5479 | -7.26 | 3.2670 |
103 | -163.07 | 8.6293 | -159.61 | 12.0910 |
104 | -195.01 | 12.8917 | -193.24 | 14.6594 |
105 | -98.83 | 8.4588 | -95.51 | 11.7788 |
106 | -94.97 | 5.9433 | -91.16 | 9.7523 |
107 | -105.04 | 19.7608 | -101.78 | 23.0161 |
108 | -121.20 | 4.7557 | -116.04 | 9.9233 |
109 | -5.31 | 3.1640 | -3.49 | 4.9812 |
110 | -186.48 | 0.5347 | -183.30 | 3.7111 |
111 | -338.75 | 23.6054 | -335.59 | 26.7658 |
112 | -356.50 | 3.3414 | -351.72 | 8.1220 |
113 | 40.95 | -4.5204 | 47.22 | 1.7489 |
114 | -128.06 | 18.8432 | -122.81 | 24.0924 |
115 | -54.84 | 13.1015 | -51.79 | 16.1579 |
116 | 243.87 | -31.2850 | 249.31 | -25.8441 |
117 | -27.70 | -2.2397 | -25.03 | 0.4239 |
118 | 40.73 | -11.8350 | 42.91 | -9.6529 |
119 | 215.09 | -26.2795 | 218.68 | -22.6845 |
120 | 39.62 | -5.5516 | 43.18 | -1.9911 |
121 | -59.59 | -0.1445 | -58.23 | 1.2166 |
122 | 166.51 | -26.3581 | 170.86 | -22.0052 |
123 | -117.06 | 8.5085 | -112.57 | 12.9998 |
124 | -290.41 | 20.9770 | -287.69 | 23.6969 |
125 | 46.15 | -16.4775 | 52.98 | -9.6476 |
126 | 50.38 | -9.6654 | 54.51 | -5.5439 |
127 | -62.06 | 2.0359 | -61.52 | 2.5757 |
128 | -67.02 | -4.8350 | -58.03 | 4.1472 |
129 | -548.92 | 21.6994 | -544.58 | 26.0374 |
130 | -185.47 | 6.6388 | -182.20 | 9.9112 |
131 | -97.38 | -1.3839 | -93.89 | 2.1115 |
132 | -39.24 | -1.3350 | -36.39 | 1.5189 |
133 | 99.82 | -7.8280 | 104.64 | -3.0034 |
134 | -73.92 | 8.0158 | -73.04 | 8.9028 |
135 | 40.29 | 0.7796 | 45.75 | 6.2419 |
136 | 43.85 | -5.3303 | 47.57 | -1.6089 |
137 | -7.26 | -0.9097 | -6.42 | -0.0718 |
138 | 43.96 | -3.5075 | 47.18 | -0.2905 |
139 | -256.58 | 10.1168 | -251.96 | 14.7391 |
140 | 15.22 | -10.1732 | 18.72 | -6.6702 |
141 | -113.24 | 1.5588 | -109.43 | 5.3655 |
142 | -103.66 | -17.3962 | -97.74 | -11.4736 |
143 | -186.01 | 6.4015 | -182.48 | 9.9365 |
144 | 167.14 | -11.9234 | 172.97 | -6.0929 |
145 | -151.13 | 22.7551 | -148.09 | 25.8010 |
146 | -54.07 | 0.9332 | -51.81 | 3.1911 |
147 | -66.98 | 1.0769 | -64.37 | 3.6859 |
148 | -249.12 | 10.6510 | -246.45 | 13.3208 |
149 | -111.90 | 5.0977 | -107.70 | 9.2920 |
150 | -106.81 | 12.5524 | -103.64 | 15.7235 |
151 | -213.53 | 11.6773 | -211.16 | 14.0437 |
152 | 46.48 | -12.7035 | 50.54 | -8.6480 |
153 | 264.54 | -37.1149 | 272.72 | -28.9295 |
154 | -293.82 | 18.8337 | -291.57 | 21.0840 |
155 | -65.28 | 6.9542 | -63.17 | 9.0583 |
156 | -69.65 | 8.1425 | -66.96 | 10.8274 |
157 | -229.69 | 10.9956 | -228.29 | 12.3952 |
158 | -163.12 | 1.0019 | -160.07 | 4.0551 |
159 | 153.96 | -26.4333 | 163.23 | -17.1603 |
160 | 114.29 | -13.5255 | 121.30 | -6.5178 |
161 | -72.73 | 6.6209 | -66.87 | 12.4819 |
162 | -62.04 | 2.2130 | -61.63 | 2.6161 |
163 | -54.89 | -12.4052 | -49.69 | -7.2095 |
164 | 43.88 | -8.4090 | 48.83 | -3.4578 |
165 | -136.32 | 0.3098 | -132.07 | 4.5587 |
MD | -2.46 | 1.49 | ||
MAD | 9.74 | 9.41 | ||
RMSD | 12.76 | 11.93 |