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.
M06 | M06-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 125.44 | -3.5387 | 125.84 | -3.1398 |
2 | 23.01 | 12.8107 | 23.44 | 13.2393 |
3 | -68.39 | -3.8711 | -68.20 | -3.6773 |
4 | 57.28 | -6.9347 | 57.62 | -6.5997 |
5 | 98.12 | -5.2250 | 98.73 | -4.6116 |
6 | 80.16 | -14.7066 | 80.48 | -14.3800 |
7 | -86.09 | -2.2938 | -85.63 | -1.8426 |
8 | -90.25 | -2.3872 | -90.08 | -2.2161 |
9 | 86.49 | -15.3689 | 86.76 | -15.0929 |
10 | 69.85 | -3.5778 | 70.06 | -3.3717 |
11 | -69.75 | 0.1796 | -69.36 | 0.5701 |
12 | 6.09 | -0.2065 | 6.23 | -0.0629 |
13 | -7.39 | 0.3383 | -6.88 | 0.8453 |
14 | 204.91 | -7.9279 | 205.18 | -7.6554 |
15 | 162.43 | -5.3576 | 162.92 | -4.8667 |
16 | 67.74 | -2.9101 | 67.88 | -2.7739 |
17 | 88.15 | -5.6400 | 88.99 | -4.8001 |
18 | -5.21 | -3.0641 | -4.98 | -2.8398 |
19 | 74.53 | -5.2814 | 74.86 | -4.9459 |
20 | 311.22 | -3.9061 | 311.54 | -3.5872 |
21 | 133.46 | -11.9223 | 133.81 | -11.5706 |
22 | 84.30 | 2.2745 | 84.76 | 2.7344 |
23 | 30.43 | -2.9769 | 30.59 | -2.8151 |
24 | 152.64 | -13.9819 | 152.90 | -13.7212 |
25 | -28.12 | 6.6799 | -27.69 | 7.1033 |
26 | -53.32 | 0.6064 | -53.11 | 0.8124 |
27 | -69.36 | -5.0975 | -69.19 | -4.9343 |
28 | 234.42 | 6.1299 | 234.85 | 6.5577 |
29 | 142.10 | 0.5740 | 142.53 | 1.0043 |
30 | -5.55 | -0.3118 | -5.16 | 0.0809 |
31 | 202.03 | 2.6809 | 202.54 | 3.1876 |
32 | 319.76 | -27.0077 | 319.96 | -26.8047 |
33 | 245.97 | -0.8671 | 246.63 | -0.2052 |
34 | -0.06 | 9.6529 | 0.32 | 10.0319 |
35 | -12.72 | -7.8062 | -12.55 | -7.6337 |
36 | -35.87 | -1.4415 | -35.61 | -1.1749 |
37 | -212.39 | -13.0310 | -211.94 | -12.5842 |
38 | 39.88 | -1.7788 | 40.24 | -1.4132 |
39 | 19.96 | -5.5595 | 20.42 | -5.1061 |
40 | 129.41 | -15.5727 | 129.97 | -15.0045 |
41 | 284.50 | 11.3707 | 284.71 | 11.5764 |
42 | 312.18 | -3.9026 | 312.46 | -3.6192 |
43 | 17.48 | -14.3650 | 17.99 | -13.8620 |
44 | 5.05 | 1.3030 | 5.23 | 1.4782 |
45 | 63.39 | -2.1528 | 63.52 | -2.0309 |
46 | 22.97 | -13.6520 | 23.03 | -13.5897 |
47 | 58.10 | 8.5826 | 58.49 | 8.9746 |
48 | 87.07 | -9.2592 | 87.51 | -8.8121 |
49 | 86.52 | -6.9810 | 86.84 | -6.6630 |
50 | 60.51 | -2.1137 | 61.04 | -1.5852 |
51 | 95.09 | 6.7937 | 95.63 | 7.3308 |
52 | -17.60 | -4.9104 | -17.24 | -4.5450 |
53 | 44.34 | -3.6406 | 44.69 | -3.2918 |
54 | 0.81 | -16.1371 | 1.39 | -15.5583 |
55 | 424.92 | -8.7468 | 425.72 | -7.9431 |
56 | 250.16 | 1.7011 | 250.74 | 2.2868 |
57 | 62.67 | -2.6239 | 62.73 | -2.5695 |
58 | 17.95 | 4.7268 | 18.07 | 4.8516 |
59 | 48.37 | -1.4478 | 49.19 | -0.6261 |
60 | 283.56 | 1.4429 | 283.83 | 1.7039 |
61 | 88.87 | -8.0744 | 89.46 | -7.4816 |
62 | 4.48 | 2.2727 | 4.77 | 2.5636 |
63 | 319.09 | -12.0117 | 320.04 | -11.0615 |
64 | -51.56 | -6.2050 | -51.33 | -5.9685 |
65 | 181.12 | -4.2421 | 181.73 | -3.6256 |
66 | 11.30 | 3.4272 | 11.54 | 3.6620 |
67 | 129.73 | -3.9885 | 129.97 | -3.7420 |
68 | 104.91 | 1.1627 | 105.30 | 1.5520 |
69 | 209.50 | 8.2552 | 210.08 | 8.8351 |
70 | 63.68 | 1.0904 | 64.03 | 1.4354 |
71 | 85.93 | -9.3843 | 86.22 | -9.0935 |
72 | 135.44 | -13.4934 | 135.80 | -13.1376 |
73 | -45.29 | -7.7912 | -45.15 | -7.6498 |
74 | -2.18 | -19.5748 | -2.05 | -19.4432 |
75 | 47.15 | 14.5887 | 47.69 | 15.1359 |
76 | 62.95 | -2.5436 | 63.07 | -2.4300 |
77 | 105.00 | 13.3580 | 105.41 | 13.7725 |
78 | 210.40 | -14.8379 | 210.91 | -14.3290 |
79 | 144.82 | 5.2800 | 145.52 | 5.9854 |
80 | 28.19 | -9.0337 | 28.30 | -8.9156 |
81 | 87.77 | 0.9491 | 88.18 | 1.3507 |
82 | -119.02 | 1.4177 | -118.80 | 1.6429 |
83 | -163.28 | 5.7651 | -163.01 | 6.0425 |
84 | -19.63 | -1.2820 | -19.55 | -1.2098 |
85 | -125.06 | -7.3382 | -124.52 | -6.8051 |
86 | 6.26 | -0.0963 | 6.41 | 0.0541 |
87 | -65.82 | -11.3589 | -65.69 | -11.2306 |
88 | -393.57 | 1.3117 | -393.36 | 1.5280 |
89 | -197.77 | 2.4108 | -197.57 | 2.6063 |
90 | did not converge!! | |||
91 | 28.88 | -8.7864 | 29.24 | -8.4207 |
92 | -8.10 | -0.2530 | -7.91 | -0.0641 |
93 | 22.56 | 5.1529 | 22.81 | 5.4076 |
94 | 37.46 | -7.1611 | 37.92 | -6.6971 |
95 | -343.06 | -1.2449 | -342.77 | -0.9491 |
96 | -84.66 | 3.0868 | -84.49 | 3.2635 |
97 | -135.34 | -3.8770 | -135.07 | -3.6053 |
98 | 175.43 | -6.1727 | 176.08 | -5.5259 |
99 | 66.23 | -1.6334 | 66.55 | -1.3185 |
100 | -98.39 | 0.4632 | -98.25 | 0.6027 |
101 | 18.80 | -1.6506 | 19.41 | -1.0404 |
102 | -6.55 | 3.9794 | -6.25 | 4.2783 |
103 | -163.30 | 8.3928 | -163.03 | 8.6701 |
104 | -220.39 | -12.4893 | -220.18 | -12.2810 |
105 | -106.25 | 1.0413 | -106.01 | 1.2811 |
106 | -98.66 | 2.2572 | -98.26 | 2.6564 |
107 | -110.18 | 14.6133 | -109.97 | 14.8291 |
108 | -123.37 | 2.5895 | -123.20 | 2.7644 |
109 | -2.81 | 5.6677 | -2.61 | 5.8603 |
110 | -183.87 | 3.1461 | -183.68 | 3.3340 |
111 | -351.67 | 10.6863 | -351.37 | 10.9872 |
112 | -365.19 | -5.3479 | -364.98 | -5.1430 |
113 | 46.23 | 0.7621 | 46.67 | 1.2068 |
114 | -144.35 | 2.5517 | -143.92 | 2.9810 |
115 | -62.62 | 5.3237 | -62.23 | 5.7126 |
116 | 265.78 | -9.3691 | 266.33 | -8.8288 |
117 | -23.67 | 1.7875 | -23.32 | 2.1359 |
118 | 41.33 | -11.2354 | 41.58 | -10.9900 |
119 | 246.63 | 5.2575 | 247.02 | 5.6560 |
120 | 44.20 | -0.9747 | 44.72 | -0.4554 |
121 | -64.79 | -5.3434 | -64.66 | -5.2145 |
122 | 173.54 | -19.3264 | 173.87 | -18.9943 |
123 | -122.54 | 3.0287 | -122.30 | 3.2677 |
124 | -314.14 | -2.7564 | -313.68 | -2.2960 |
125 | 52.45 | -10.1762 | 52.88 | -9.7382 |
126 | 56.81 | -3.2381 | 57.06 | -2.9901 |
127 | -69.09 | -4.9865 | -68.92 | -4.8224 |
128 | -65.48 | -3.3022 | -65.01 | -2.8258 |
129 | -568.31 | 2.3106 | -567.85 | 2.7671 |
130 | -202.35 | -10.2380 | -202.18 | -10.0693 |
131 | -100.99 | -4.9880 | -100.72 | -4.7164 |
132 | -36.09 | 1.8186 | -35.76 | 2.1503 |
133 | 121.54 | 13.8940 | 121.88 | 14.2272 |
134 | -79.88 | 2.0614 | -79.71 | 2.2243 |
135 | 50.32 | 10.8146 | 50.86 | 11.3465 |
136 | 44.76 | -4.4162 | 45.18 | -3.9958 |
137 | -9.62 | -3.2762 | -9.49 | -3.1440 |
138 | 51.95 | 4.4846 | 52.24 | 4.7656 |
139 | -261.97 | 4.7224 | -261.70 | 5.0000 |
140 | 14.51 | -10.8796 | 14.98 | -10.4056 |
141 | -118.60 | -3.7987 | -118.35 | -3.5522 |
142 | -88.50 | -2.2331 | -87.94 | -1.6716 |
143 | -188.04 | 4.3714 | -187.84 | 4.5792 |
144 | 172.41 | -6.6523 | 173.00 | -6.0549 |
145 | -173.61 | 0.2823 | -173.43 | 0.4619 |
146 | -61.28 | -6.2730 | -61.19 | -6.1813 |
147 | -67.13 | 0.9289 | -66.69 | 1.3624 |
148 | -281.42 | -21.6441 | -281.19 | -21.4191 |
149 | -113.27 | 3.7240 | -112.99 | 4.0048 |
150 | -125.05 | -5.6795 | -124.90 | -5.5334 |
151 | -217.23 | 7.9746 | -216.82 | 8.3890 |
152 | 57.70 | -1.4884 | 58.10 | -1.0857 |
153 | 285.71 | -15.9390 | 286.27 | -15.3852 |
154 | -318.72 | -6.0614 | -318.43 | -5.7717 |
155 | -82.51 | -10.2796 | -82.43 | -10.1964 |
156 | -89.00 | -11.2086 | -88.53 | -10.7434 |
157 | -236.93 | 3.7530 | -236.84 | 3.8391 |
158 | -178.65 | -14.5298 | -178.39 | -14.2637 |
159 | 184.02 | 3.6282 | 184.61 | 4.2147 |
160 | 131.53 | 3.7142 | 132.03 | 4.2109 |
161 | -65.00 | 14.3539 | -64.39 | 14.9649 |
162 | -69.55 | -5.3004 | -69.37 | -5.1202 |
163 | -46.14 | -3.6565 | -45.86 | -3.3753 |
164 | 57.55 | 5.2673 | 58.05 | 5.7640 |
165 | -143.17 | -6.5381 | -142.89 | -6.2556 |
MD | -2.37 | -2.02 | ||
MAD | 6.11 | 6.04 | ||
RMSD | 7.87 | 7.78 |