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.
BOP | BOP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 106.49 | -22.4949 | 109.46 | -19.5258 |
2 | -9.07 | -19.2679 | -3.67 | -13.8700 |
3 | -63.60 | 0.9245 | -57.41 | 7.1058 |
4 | 36.59 | -27.6278 | 47.67 | -16.5490 |
5 | 76.24 | -27.1033 | 81.92 | -21.4238 |
6 | 81.64 | -13.2189 | 86.77 | -8.0963 |
7 | -79.29 | 4.5011 | -78.30 | 5.4946 |
8 | -81.70 | 6.1569 | -80.72 | 7.1373 |
9 | 88.82 | -13.0374 | 97.06 | -4.7918 |
10 | 55.60 | -17.8294 | 59.26 | -14.1700 |
11 | -74.12 | -4.1908 | -69.27 | 0.6538 |
12 | 2.16 | -4.1357 | 3.49 | -2.8008 |
13 | -16.14 | -8.4125 | -10.64 | -2.9174 |
14 | 184.07 | -28.7725 | 187.95 | -24.8916 |
15 | 135.57 | -32.2104 | 143.76 | -24.0207 |
16 | 62.06 | -8.5912 | 63.05 | -7.6000 |
17 | 71.50 | -22.2891 | 78.02 | -15.7716 |
18 | -4.46 | -2.3140 | -2.85 | -0.7134 |
19 | 55.57 | -24.2370 | 62.13 | -17.6811 |
20 | 286.26 | -28.8670 | 290.90 | -24.2267 |
21 | 121.34 | -24.0466 | 129.54 | -15.8463 |
22 | 56.08 | -25.9434 | 62.88 | -19.1462 |
23 | 26.77 | -6.6361 | 28.02 | -5.3914 |
24 | 132.98 | -33.6408 | 142.04 | -24.5789 |
25 | -51.05 | -16.2499 | -44.77 | -9.9718 |
26 | -60.71 | -6.7845 | -56.99 | -3.0647 |
27 | -59.65 | 4.6111 | -59.24 | 5.0190 |
28 | 204.33 | -23.9604 | 211.15 | -17.1444 |
29 | 110.91 | -30.6075 | 122.20 | -19.3225 |
30 | -10.75 | -5.5079 | -6.38 | -1.1433 |
31 | 183.87 | -15.4860 | 188.97 | -10.3865 |
32 | 306.33 | -40.4386 | 312.77 | -33.9956 |
33 | 224.57 | -22.2713 | 230.51 | -16.3242 |
34 | -9.23 | 0.4872 | -4.65 | 5.0664 |
35 | -8.16 | -3.2434 | -5.48 | -0.5652 |
36 | -41.15 | -6.7203 | -36.80 | -2.3696 |
37 | -188.22 | 11.1397 | -178.48 | 20.8775 |
38 | 29.52 | -12.1361 | 36.35 | -5.2999 |
39 | 13.22 | -12.3071 | 23.02 | -2.5032 |
40 | 112.03 | -32.9526 | 125.91 | -19.0665 |
41 | 243.50 | -29.6365 | 252.06 | -21.0707 |
42 | 288.04 | -28.0479 | 293.09 | -22.9925 |
43 | 5.28 | -26.5739 | 15.71 | -16.1379 |
44 | -0.78 | -4.5282 | 1.14 | -2.6110 |
45 | 54.79 | -10.7608 | 56.22 | -9.3225 |
46 | 28.17 | -8.4488 | 30.61 | -6.0157 |
47 | 35.10 | -14.4136 | 38.68 | -10.8356 |
48 | 82.79 | -13.5341 | 90.25 | -6.0802 |
49 | 64.77 | -28.7357 | 76.78 | -16.7261 |
50 | 44.20 | -18.4217 | 50.77 | -11.8557 |
51 | 74.56 | -13.7370 | 78.64 | -9.6579 |
52 | -21.87 | -9.1757 | -16.85 | -4.1562 |
53 | 40.26 | -7.7218 | 44.05 | -3.9362 |
54 | -9.40 | -26.3464 | 2.36 | -14.5833 |
55 | 379.80 | -53.8673 | 393.02 | -40.6488 |
56 | 226.29 | -22.1717 | 230.74 | -17.7200 |
57 | 55.18 | -10.1178 | 56.24 | -9.0606 |
58 | 3.28 | -9.9386 | 5.75 | -7.4677 |
59 | 37.55 | -12.2661 | 42.65 | -7.1627 |
60 | 245.50 | -36.6202 | 253.77 | -28.3525 |
61 | 72.68 | -24.2637 | 81.89 | -15.0526 |
62 | -1.34 | -3.5451 | 1.45 | -0.7591 |
63 | 295.99 | -35.1040 | 307.84 | -23.2590 |
64 | -48.07 | -2.7106 | -46.60 | -1.2399 |
65 | 154.60 | -30.7613 | 166.49 | -18.8729 |
66 | -7.83 | -15.7097 | -2.24 | -10.1183 |
67 | 112.88 | -20.8317 | 116.93 | -16.7851 |
68 | 90.88 | -12.8731 | 94.01 | -9.7425 |
69 | 173.72 | -27.5268 | 179.53 | -21.7202 |
70 | 49.92 | -12.6699 | 59.22 | -3.3782 |
71 | 83.75 | -11.5696 | 88.87 | -6.4456 |
72 | 131.58 | -17.3546 | 133.76 | -15.1749 |
73 | -37.59 | -0.0876 | -34.45 | 3.0557 |
74 | 15.24 | -2.1523 | 17.53 | 0.1349 |
75 | 25.80 | -6.7617 | 32.13 | -0.4255 |
76 | 57.93 | -7.5694 | 59.02 | -6.4782 |
77 | 70.19 | -21.4431 | 76.89 | -14.7523 |
78 | 196.64 | -28.5991 | 203.48 | -21.7574 |
79 | 120.51 | -19.0230 | 125.19 | -14.3514 |
80 | 31.31 | -5.9062 | 34.75 | -2.4749 |
81 | 67.16 | -19.6608 | 70.35 | -16.4751 |
82 | -117.38 | 3.0635 | -113.01 | 7.4317 |
83 | -148.58 | 20.4664 | -144.03 | 25.0170 |
84 | -20.08 | -1.7404 | -18.00 | 0.3443 |
85 | -113.24 | 4.4819 | -111.97 | 5.7508 |
86 | 2.10 | -4.2605 | 3.50 | -2.8634 |
87 | -56.31 | -1.8468 | -52.68 | 1.7767 |
88 | -387.25 | 7.6337 | -379.64 | 15.2438 |
89 | -191.90 | 8.2743 | -186.51 | 13.6697 |
90 | -115.21 | -6.2128 | -113.77 | -4.7747 |
91 | 24.12 | -13.5440 | 29.71 | -7.9490 |
92 | -10.25 | -2.4125 | -4.41 | 3.4363 |
93 | 0.19 | -17.2115 | 4.98 | -12.4235 |
94 | 17.73 | -26.8914 | 23.42 | -21.1987 |
95 | -332.81 | 9.0064 | -323.00 | 18.8175 |
96 | -95.47 | -7.7221 | -90.38 | -2.6306 |
97 | -137.73 | -6.2685 | -130.45 | 1.0151 |
98 | 142.41 | -39.1954 | 148.70 | -32.9094 |
99 | 48.36 | -19.5085 | 53.19 | -14.6725 |
100 | -87.81 | 11.0464 | -86.74 | 12.1087 |
101 | -8.71 | -29.1611 | -4.52 | -24.9750 |
102 | -22.15 | -11.6239 | -12.48 | -1.9473 |
103 | -169.59 | 2.1031 | -164.45 | 7.2459 |
104 | -190.13 | 17.7661 | -188.28 | 19.6178 |
105 | -104.60 | 2.6834 | -99.81 | 7.4743 |
106 | -100.94 | -0.0201 | -95.54 | 5.3779 |
107 | -127.08 | -2.2807 | -121.89 | 2.9078 |
108 | -150.65 | -24.6860 | -142.41 | -16.4510 |
109 | -17.44 | -8.9617 | -14.92 | -6.4441 |
110 | -177.20 | 9.8096 | -172.87 | 14.1452 |
111 | -338.43 | 23.9264 | -334.39 | 27.9601 |
112 | -354.87 | 4.9707 | -347.57 | 12.2737 |
113 | 46.87 | 1.4063 | 54.75 | 9.2794 |
114 | -135.98 | 10.9172 | -128.85 | 18.0508 |
115 | -63.86 | 4.0853 | -59.68 | 8.2626 |
116 | 221.05 | -54.1085 | 228.08 | -47.0742 |
117 | -21.16 | 4.3008 | -17.65 | 7.8074 |
118 | 39.82 | -12.7424 | 42.53 | -10.0374 |
119 | 201.10 | -40.2646 | 205.58 | -35.7856 |
120 | 29.82 | -15.3551 | 34.24 | -10.9358 |
121 | -55.86 | 3.5913 | -54.13 | 5.3238 |
122 | 154.08 | -38.7841 | 159.32 | -33.5447 |
123 | -133.82 | -8.2474 | -127.11 | -1.5383 |
124 | -287.03 | 24.3572 | -284.39 | 26.9958 |
125 | 44.37 | -18.2548 | 53.75 | -8.8708 |
126 | 41.59 | -18.4612 | 47.67 | -12.3781 |
127 | -59.48 | 4.6172 | -59.17 | 4.9327 |
128 | -68.88 | -6.7014 | -56.99 | 5.1896 |
129 | -513.95 | 56.6667 | -509.00 | 61.6200 |
130 | -196.05 | -3.9444 | -191.01 | 1.0920 |
131 | -98.50 | -2.5018 | -93.35 | 2.6450 |
132 | -36.71 | 1.1952 | -33.16 | 4.7535 |
133 | 79.64 | -28.0120 | 86.94 | -20.7037 |
134 | -78.94 | 2.9936 | -77.99 | 3.9491 |
135 | 7.84 | -31.6672 | 16.04 | -23.4681 |
136 | 40.00 | -9.1720 | 44.89 | -4.2826 |
137 | -8.61 | -2.2635 | -7.65 | -1.2978 |
138 | 31.57 | -15.9040 | 36.30 | -11.1738 |
139 | -251.23 | 15.4653 | -244.81 | 21.8863 |
140 | 13.91 | -11.4815 | 18.16 | -7.2258 |
141 | -129.44 | -14.6414 | -123.36 | -8.5585 |
142 | -98.07 | -11.7991 | -90.62 | -4.3538 |
143 | -188.81 | 3.6005 | -183.62 | 8.7916 |
144 | 152.65 | -26.4097 | 159.82 | -19.2437 |
145 | -180.82 | -6.9309 | -176.70 | -2.8106 |
146 | -53.27 | 1.7340 | -50.13 | 4.8714 |
147 | -62.73 | 5.3314 | -59.53 | 8.5230 |
148 | -256.71 | 3.0647 | -253.46 | 6.3128 |
149 | -130.78 | -13.7848 | -124.40 | -7.4068 |
150 | -114.60 | 4.7645 | -109.88 | 9.4882 |
151 | -213.50 | 11.7098 | -210.30 | 14.9119 |
152 | 39.22 | -19.9713 | 44.63 | -14.5603 |
153 | 256.21 | -45.4407 | 266.30 | -35.3506 |
154 | -288.52 | 24.1388 | -286.34 | 26.3134 |
155 | -67.44 | 4.7906 | -64.56 | 7.6727 |
156 | -77.24 | 0.5491 | -74.63 | 3.1582 |
157 | -224.70 | 15.9821 | -222.74 | 17.9455 |
158 | -159.28 | 4.8382 | -155.67 | 8.4528 |
159 | 141.69 | -38.7003 | 153.71 | -26.6848 |
160 | 103.37 | -24.4510 | 112.54 | -15.2798 |
161 | -87.49 | -8.1317 | -79.52 | -0.1599 |
162 | -59.42 | 4.8266 | -59.24 | 5.0120 |
163 | -64.41 | -21.9263 | -56.34 | -13.8607 |
164 | 37.60 | -14.6921 | 44.15 | -8.1367 |
165 | -127.83 | 8.8001 | -122.48 | 14.1463 |
MD | -10.58 | -5.28 | ||
MAD | 15.15 | 12.23 | ||
RMSD | 19.23 | 15.70 |