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.
B1B95 | B1B95-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 118.37 | -10.6091 | 119.76 | -9.2253 |
2 | 13.61 | 3.4146 | 16.04 | 5.8388 |
3 | -47.22 | 17.2954 | -44.07 | 20.4475 |
4 | 60.54 | -3.6730 | 66.02 | 1.8042 |
5 | 101.35 | -1.9897 | 104.15 | 0.8053 |
6 | 101.40 | 6.5348 | 104.00 | 9.1365 |
7 | -82.12 | 1.6679 | -81.56 | 2.2291 |
8 | -89.05 | -1.1858 | -88.57 | -0.7088 |
9 | 115.45 | 13.5906 | 120.01 | 18.1530 |
10 | 60.77 | -12.6588 | 62.51 | -10.9178 |
11 | -64.18 | 5.7461 | -62.08 | 7.8439 |
12 | 9.08 | 2.7875 | 9.61 | 3.3171 |
13 | -6.55 | 1.1752 | -3.74 | 3.9845 |
14 | 202.39 | -10.4510 | 204.33 | -8.5140 |
15 | 156.32 | -11.4656 | 160.35 | -7.4354 |
16 | 71.28 | 0.6230 | 71.70 | 1.0425 |
17 | 86.97 | -6.8244 | 90.23 | -3.5618 |
18 | -0.22 | 1.9175 | 0.69 | 2.8333 |
19 | 85.50 | 5.6903 | 88.69 | 8.8783 |
20 | 313.53 | -1.6019 | 315.77 | 0.6401 |
21 | 140.51 | -4.8748 | 144.66 | -0.7217 |
22 | 77.42 | -4.6047 | 80.47 | -1.5553 |
23 | 30.81 | -2.5961 | 31.47 | -1.9387 |
24 | 169.77 | 3.1471 | 174.21 | 7.5850 |
25 | -37.07 | -2.2740 | -34.12 | 0.6828 |
26 | -51.74 | 2.1844 | -50.04 | 3.8878 |
27 | -65.86 | -1.5977 | -65.55 | -1.2946 |
28 | 230.47 | 2.1736 | 233.60 | 5.3026 |
29 | 128.56 | -12.9598 | 134.69 | -6.8277 |
30 | 2.35 | 7.5853 | 4.41 | 9.6482 |
31 | 197.53 | -1.8221 | 200.04 | 0.6866 |
32 | 329.85 | -16.9120 | 333.83 | -12.9345 |
33 | 242.64 | -4.1996 | 245.66 | -1.1773 |
34 | -6.60 | 3.1155 | -4.46 | 5.2540 |
35 | -7.76 | -2.8379 | -6.14 | -1.2254 |
36 | -42.06 | -7.6325 | -39.79 | -5.3550 |
37 | -203.52 | -4.1587 | -197.26 | 2.1009 |
38 | 47.88 | 6.2217 | 51.25 | 9.5991 |
39 | 28.53 | 3.0115 | 33.43 | 7.9033 |
40 | 147.08 | 2.1019 | 154.33 | 9.3540 |
41 | 275.56 | 2.4261 | 279.89 | 6.7510 |
42 | 313.66 | -2.4266 | 316.10 | 0.0125 |
43 | 20.04 | -11.8088 | 25.62 | -6.2257 |
44 | 2.86 | -0.8931 | 3.71 | -0.0389 |
45 | 65.03 | -0.5182 | 65.68 | 0.1352 |
46 | 41.76 | 5.1343 | 43.14 | 6.5177 |
47 | 50.83 | 1.3138 | 52.35 | 2.8325 |
48 | 86.35 | -9.9809 | 90.14 | -6.1840 |
49 | 87.73 | -5.7754 | 93.43 | -0.0708 |
50 | 57.22 | -5.4011 | 60.55 | -2.0743 |
51 | 85.19 | -3.1027 | 87.04 | -1.2574 |
52 | -11.92 | 0.7705 | -9.44 | 3.2557 |
53 | 45.57 | -2.4161 | 47.44 | -0.5450 |
54 | 19.90 | 2.9517 | 25.71 | 8.7639 |
55 | 410.92 | -22.7460 | 418.02 | -15.6439 |
56 | 237.64 | -10.8143 | 239.71 | -8.7424 |
57 | 65.00 | -0.2981 | 65.50 | 0.2018 |
58 | 14.56 | 1.3360 | 15.59 | 2.3674 |
59 | 44.25 | -5.5694 | 46.57 | -3.2436 |
60 | 284.79 | 2.6635 | 288.51 | 6.3834 |
61 | 89.65 | -7.2916 | 94.17 | -2.7657 |
62 | 0.58 | -1.6326 | 1.94 | -0.2706 |
63 | 318.99 | -12.1081 | 325.78 | -5.3239 |
64 | -44.16 | 1.2017 | -43.43 | 1.9249 |
65 | 167.21 | -18.1481 | 173.54 | -11.8210 |
66 | 11.92 | 4.0419 | 14.43 | 6.5488 |
67 | 135.80 | 2.0890 | 137.74 | 4.0216 |
68 | 107.31 | 3.5647 | 108.70 | 4.9526 |
69 | 200.05 | -1.1996 | 202.62 | 1.3702 |
70 | 62.64 | 0.0501 | 66.99 | 4.3913 |
71 | 86.35 | -8.9656 | 89.00 | -6.3200 |
72 | 131.93 | -17.0057 | 133.20 | -15.7412 |
73 | -33.31 | 4.1881 | -31.69 | 5.8135 |
74 | 23.46 | 6.0662 | 24.97 | 7.5816 |
75 | 36.14 | 3.5829 | 39.05 | 6.4940 |
76 | 66.03 | 0.5379 | 66.50 | 1.0003 |
77 | 100.24 | 8.6023 | 103.40 | 11.7633 |
78 | 215.63 | -9.6063 | 219.06 | -6.1778 |
79 | 134.46 | -5.0793 | 136.60 | -2.9414 |
80 | 39.35 | 2.1286 | 41.27 | 4.0499 |
81 | 83.76 | -3.0685 | 85.18 | -1.6411 |
82 | -118.54 | 1.8999 | -116.63 | 3.8108 |
83 | -165.20 | 3.8480 | -162.95 | 6.0991 |
84 | -19.04 | -0.7012 | -18.15 | 0.1920 |
85 | -133.02 | -15.3026 | -132.24 | -14.5229 |
86 | 9.07 | 2.7129 | 9.63 | 3.2719 |
87 | -54.39 | 0.0735 | -52.25 | 2.2154 |
88 | -388.56 | 6.3242 | -384.98 | 9.9078 |
89 | -187.97 | 12.2064 | -185.62 | 14.5601 |
90 | -108.47 | 0.5258 | -107.82 | 1.1798 |
91 | 26.30 | -11.3661 | 29.02 | -8.6399 |
92 | -9.88 | -2.0369 | -6.45 | 1.3927 |
93 | 20.01 | 2.6026 | 22.22 | 4.8120 |
94 | 31.42 | -13.1977 | 34.07 | -10.5505 |
95 | -340.76 | 1.0597 | -335.10 | 6.7157 |
96 | -82.28 | 5.4692 | -80.12 | 7.6331 |
97 | -136.37 | -4.9101 | -133.03 | -1.5657 |
98 | 164.26 | -17.3457 | 167.19 | -14.4160 |
99 | 59.16 | -8.7074 | 61.31 | -6.5551 |
100 | -94.63 | 4.2183 | -94.08 | 4.7717 |
101 | 10.47 | -9.9814 | 12.34 | -8.1098 |
102 | -14.56 | -4.0305 | -9.58 | 0.9505 |
103 | -168.31 | 3.3905 | -165.98 | 5.7124 |
104 | -207.63 | 0.2691 | -206.52 | 1.3821 |
105 | -102.87 | 4.4189 | -100.74 | 6.5505 |
106 | -97.23 | 3.6863 | -94.67 | 6.2491 |
107 | -110.06 | 14.7333 | -107.90 | 16.9006 |
108 | -122.92 | 3.0416 | -119.27 | 6.6890 |
109 | -5.11 | 3.3697 | -4.07 | 4.4076 |
110 | -187.37 | -0.3606 | -185.00 | 2.0085 |
111 | -350.21 | 12.1439 | -348.28 | 14.0717 |
112 | -363.83 | -3.9884 | -360.40 | -0.5588 |
113 | 37.62 | -7.8442 | 42.12 | -3.3465 |
114 | -137.75 | 9.1504 | -134.17 | 12.7280 |
115 | -66.20 | 1.7417 | -64.34 | 3.6073 |
116 | 263.39 | -11.7669 | 266.87 | -8.2794 |
117 | -24.02 | 1.4422 | -22.33 | 3.1283 |
118 | 39.90 | -12.6687 | 41.25 | -11.3143 |
119 | 231.23 | -10.1389 | 233.48 | -7.8845 |
120 | 41.11 | -4.0639 | 43.13 | -2.0437 |
121 | -61.98 | -2.5343 | -61.09 | -1.6458 |
122 | 177.21 | -15.6581 | 180.03 | -12.8351 |
123 | -120.40 | 5.1693 | -117.56 | 8.0134 |
124 | -302.22 | 9.1660 | -300.74 | 10.6416 |
125 | 47.10 | -15.5272 | 52.11 | -10.5105 |
126 | 53.95 | -6.0945 | 56.68 | -3.3710 |
127 | -65.68 | -1.5783 | -65.44 | -1.3417 |
128 | -68.98 | -6.8013 | -62.26 | -0.0815 |
129 | -570.59 | 0.0234 | -567.93 | 2.6863 |
130 | -187.77 | 4.3327 | -185.35 | 6.7522 |
131 | -97.55 | -1.5546 | -95.26 | 0.7384 |
132 | -32.10 | 5.8038 | -30.20 | 7.7086 |
133 | 107.75 | 0.1039 | 110.93 | 3.2791 |
134 | -78.15 | 3.7894 | -77.67 | 4.2719 |
135 | 42.45 | 2.9402 | 46.09 | 6.5758 |
136 | 45.92 | -3.2526 | 48.30 | -0.8729 |
137 | -7.50 | -1.1475 | -7.03 | -0.6820 |
138 | 41.86 | -5.6075 | 44.03 | -3.4362 |
139 | -266.00 | 0.6957 | -262.97 | 3.7300 |
140 | 15.70 | -9.6878 | 17.82 | -7.5664 |
141 | -119.34 | -4.5393 | -116.79 | -1.9942 |
142 | -100.62 | -14.3490 | -96.80 | -10.5330 |
143 | -189.67 | 2.7411 | -187.41 | 5.0051 |
144 | 174.95 | -4.1076 | 178.71 | -0.3519 |
145 | -146.90 | 26.9938 | -144.75 | 29.1401 |
146 | -57.50 | -2.4958 | -55.72 | -0.7133 |
147 | -64.95 | 3.1095 | -63.37 | 4.6881 |
148 | -258.42 | 1.3510 | -256.55 | 3.2240 |
149 | -118.23 | -1.2297 | -115.34 | 1.6539 |
150 | -113.45 | 5.9153 | -111.14 | 8.2301 |
151 | -218.76 | 6.4481 | -217.35 | 7.8618 |
152 | 49.52 | -9.6632 | 52.02 | -7.1647 |
153 | 280.06 | -21.5875 | 285.57 | -16.0848 |
154 | -305.04 | 7.6181 | -303.66 | 8.9981 |
155 | -69.11 | 3.1190 | -67.37 | 4.8607 |
156 | -72.96 | 4.8259 | -71.26 | 6.5314 |
157 | -235.77 | 4.9080 | -234.87 | 5.8147 |
158 | -171.61 | -7.4825 | -169.71 | -5.5831 |
159 | 168.04 | -12.3484 | 174.55 | -5.8398 |
160 | 124.29 | -3.5258 | 128.93 | 1.1061 |
161 | -73.64 | 5.7157 | -69.67 | 9.6818 |
162 | -65.78 | -1.5306 | -65.61 | -1.3575 |
163 | -49.13 | -6.6463 | -45.46 | -2.9724 |
164 | 46.11 | -6.1769 | 49.11 | -3.1744 |
165 | -143.08 | -6.4501 | -140.24 | -3.6067 |
MD | -1.56 | 1.08 | ||
MAD | 5.75 | 5.56 | ||
RMSD | 7.62 | 7.23 |