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.
B97 | B97-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 108.10 | -20.8849 | 110.39 | -18.5957 |
2 | -1.85 | -12.0490 | 3.02 | -7.1794 |
3 | -61.75 | 2.7734 | -56.79 | 7.7258 |
4 | 41.42 | -22.7971 | 50.37 | -13.8441 |
5 | 83.22 | -20.1223 | 88.11 | -15.2299 |
6 | 82.52 | -12.3453 | 86.55 | -8.3112 |
7 | -76.68 | 7.1140 | -76.08 | 7.7168 |
8 | -83.23 | 4.6307 | -82.55 | 5.3113 |
9 | 87.63 | -14.2264 | 93.90 | -7.9500 |
10 | 53.71 | -19.7237 | 56.99 | -16.4415 |
11 | -72.39 | -2.4628 | -68.19 | 1.7352 |
12 | 3.65 | -2.6398 | 4.96 | -1.3296 |
13 | -9.71 | -1.9833 | -5.48 | 2.2468 |
14 | 176.68 | -36.1582 | 179.97 | -32.8662 |
15 | 139.03 | -28.7521 | 145.74 | -22.0436 |
16 | 62.95 | -7.7067 | 63.92 | -6.7348 |
17 | 73.50 | -20.2939 | 78.81 | -14.9861 |
18 | -4.17 | -2.0256 | -2.73 | -0.5844 |
19 | 63.13 | -16.6838 | 69.27 | -10.5375 |
20 | 291.52 | -23.6052 | 295.47 | -19.6623 |
21 | 121.98 | -23.4068 | 128.79 | -16.5986 |
22 | 62.29 | -19.7373 | 68.05 | -13.9762 |
23 | 28.09 | -5.3123 | 29.08 | -4.3244 |
24 | 135.31 | -31.3138 | 142.88 | -23.7410 |
25 | -44.54 | -9.7424 | -39.29 | -4.4925 |
26 | -55.90 | -1.9782 | -52.66 | 1.2676 |
27 | -60.65 | 3.6065 | -60.46 | 3.7978 |
28 | 209.88 | -18.4103 | 215.69 | -12.6035 |
29 | 116.21 | -25.3109 | 124.99 | -16.5308 |
30 | -9.49 | -4.2484 | -5.55 | -0.3092 |
31 | 190.10 | -9.2537 | 194.05 | -5.3027 |
32 | 303.84 | -42.9211 | 309.38 | -37.3854 |
33 | 233.36 | -13.4759 | 237.81 | -9.0254 |
34 | -3.22 | 6.4987 | 0.74 | 10.4558 |
35 | -7.78 | -2.8634 | -5.69 | -0.7739 |
36 | -39.70 | -5.2735 | -36.22 | -1.7892 |
37 | -187.97 | 11.3896 | -181.34 | 18.0182 |
38 | 30.26 | -11.3954 | 35.67 | -5.9865 |
39 | 21.05 | -4.4771 | 29.21 | 3.6912 |
40 | 119.84 | -25.1380 | 131.13 | -13.8452 |
41 | 252.78 | -20.3503 | 260.12 | -13.0185 |
42 | 292.96 | -23.1275 | 297.28 | -18.8010 |
43 | 10.19 | -21.6590 | 18.33 | -13.5171 |
44 | 0.89 | -2.8654 | 2.42 | -1.3348 |
45 | 56.56 | -8.9851 | 57.93 | -7.6184 |
46 | 27.86 | -8.7632 | 29.92 | -6.7030 |
47 | 41.49 | -8.0259 | 44.97 | -4.5416 |
48 | 79.76 | -16.5615 | 85.84 | -10.4837 |
49 | 69.52 | -23.9838 | 79.52 | -13.9823 |
50 | 50.51 | -12.1114 | 55.50 | -7.1182 |
51 | 77.48 | -10.8107 | 81.13 | -7.1630 |
52 | -20.91 | -8.2176 | -16.83 | -4.1367 |
53 | 38.61 | -9.3696 | 41.65 | -6.3320 |
54 | -0.75 | -17.6989 | 9.16 | -7.7851 |
55 | 388.83 | -44.8389 | 399.07 | -34.5990 |
56 | 229.88 | -18.5789 | 233.59 | -14.8637 |
57 | 56.75 | -8.5493 | 57.82 | -7.4759 |
58 | 6.73 | -6.4918 | 9.10 | -4.1185 |
59 | 42.88 | -6.9402 | 46.82 | -2.9975 |
60 | 256.74 | -25.3846 | 263.99 | -18.1328 |
61 | 76.46 | -20.4777 | 83.88 | -13.0608 |
62 | 0.78 | -1.4249 | 2.98 | 0.7683 |
63 | 298.45 | -32.6529 | 307.36 | -23.7346 |
64 | -47.34 | -1.9837 | -45.78 | -0.4262 |
65 | 156.65 | -28.7099 | 166.07 | -19.2892 |
66 | -1.75 | -9.6290 | 3.31 | -4.5634 |
67 | 117.22 | -16.5001 | 120.56 | -13.1557 |
68 | 95.37 | -8.3796 | 98.11 | -5.6384 |
69 | 185.29 | -15.9604 | 190.26 | -10.9859 |
70 | 54.58 | -8.0132 | 62.86 | 0.2662 |
71 | 80.08 | -15.2362 | 84.47 | -10.8452 |
72 | 128.73 | -20.2026 | 130.72 | -18.2178 |
73 | -39.09 | -1.5854 | -36.74 | 0.7598 |
74 | 13.56 | -3.8308 | 15.08 | -2.3061 |
75 | 30.92 | -1.6340 | 36.54 | 3.9853 |
76 | 58.84 | -6.6516 | 59.96 | -5.5389 |
77 | 80.77 | -10.8653 | 86.19 | -5.4443 |
78 | 195.56 | -29.6778 | 201.31 | -23.9227 |
79 | 128.21 | -11.3227 | 131.94 | -7.5929 |
80 | 29.74 | -7.4777 | 32.20 | -5.0162 |
81 | 73.00 | -13.8210 | 75.84 | -10.9895 |
82 | -116.08 | 4.3621 | -112.12 | 8.3205 |
83 | -149.27 | 19.7813 | -145.53 | 23.5179 |
84 | -19.67 | -1.3251 | -17.87 | 0.4755 |
85 | -118.75 | -1.0319 | -118.25 | -0.5364 |
86 | 3.64 | -2.7193 | 5.00 | -1.3619 |
87 | -58.48 | -4.0218 | -55.78 | -1.3233 |
88 | -387.96 | 6.9300 | -381.39 | 13.4999 |
89 | -192.05 | 8.1252 | -187.08 | 13.1023 |
90 | -114.70 | -5.6971 | -113.55 | -4.5503 |
91 | 20.12 | -17.5411 | 24.80 | -12.8658 |
92 | -9.69 | -1.8428 | -5.48 | 2.3641 |
93 | 7.62 | -9.7807 | 11.81 | -5.5973 |
94 | 20.67 | -23.9480 | 25.60 | -19.0235 |
95 | -334.97 | 6.8411 | -327.83 | 13.9860 |
96 | -92.60 | -4.8513 | -87.88 | -0.1284 |
97 | -135.46 | -4.0018 | -129.14 | 2.3226 |
98 | 146.12 | -35.4860 | 151.23 | -30.3700 |
99 | 49.68 | -18.1852 | 53.99 | -13.8754 |
100 | -89.91 | 8.9437 | -89.10 | 9.7487 |
101 | -5.39 | -25.8390 | -1.95 | -22.4006 |
102 | -18.25 | -7.7176 | -10.19 | 0.3407 |
103 | -165.97 | 5.7243 | -161.39 | 10.3103 |
104 | -192.13 | 15.7682 | -190.90 | 16.9961 |
105 | -101.91 | 5.3728 | -97.81 | 9.4754 |
106 | -95.03 | 5.8916 | -90.49 | 10.4307 |
107 | -118.39 | 6.4095 | -113.44 | 11.3547 |
108 | -145.77 | -19.8056 | -138.11 | -12.1490 |
109 | -12.64 | -4.1635 | -10.38 | -1.9097 |
110 | -177.77 | 9.2448 | -174.44 | 12.5727 |
111 | -336.24 | 26.1120 | -333.09 | 29.2684 |
112 | -358.85 | 0.9932 | -352.49 | 7.3473 |
113 | 43.44 | -2.0225 | 49.45 | 3.9852 |
114 | -134.37 | 12.5284 | -128.46 | 18.4344 |
115 | -61.76 | 6.1797 | -58.04 | 9.9075 |
116 | 224.57 | -50.5799 | 230.29 | -44.8654 |
117 | -18.89 | 6.5640 | -16.06 | 9.4009 |
118 | 36.49 | -16.0788 | 38.59 | -13.9790 |
119 | 213.44 | -27.9318 | 217.02 | -24.3492 |
120 | 31.09 | -14.0852 | 34.82 | -10.3587 |
121 | -57.22 | 2.2261 | -55.88 | 3.5713 |
122 | 153.81 | -39.0576 | 157.79 | -35.0795 |
123 | -134.69 | -9.1220 | -128.77 | -3.1987 |
124 | -290.16 | 21.2274 | -288.44 | 22.9429 |
125 | 46.90 | -15.7192 | 54.60 | -8.0256 |
126 | 42.72 | -17.3297 | 48.09 | -11.9589 |
127 | -60.51 | 3.5858 | -60.40 | 3.7030 |
128 | -67.15 | -4.9676 | -58.13 | 4.0506 |
129 | -524.23 | 46.3904 | -520.99 | 49.6280 |
130 | -199.47 | -7.3657 | -194.79 | -2.6831 |
131 | -97.72 | -1.7166 | -93.15 | 2.8464 |
132 | -34.10 | 3.8109 | -31.67 | 6.2344 |
133 | 92.32 | -15.3271 | 98.89 | -8.7558 |
134 | -77.92 | 4.0222 | -77.06 | 4.8824 |
135 | 18.98 | -20.5339 | 26.65 | -12.8562 |
136 | 38.68 | -10.4975 | 42.52 | -6.6511 |
137 | -8.48 | -2.1301 | -7.71 | -1.3616 |
138 | 37.19 | -10.2794 | 41.54 | -5.9286 |
139 | -251.27 | 15.4299 | -246.04 | 20.6573 |
140 | 13.29 | -12.0995 | 16.52 | -8.8649 |
141 | -125.02 | -10.2199 | -119.17 | -4.3743 |
142 | -100.49 | -14.2210 | -94.90 | -8.6339 |
143 | -186.75 | 5.6678 | -182.23 | 10.1801 |
144 | 159.42 | -19.6395 | 165.01 | -14.0452 |
145 | -175.86 | -1.9730 | -173.00 | 0.8919 |
146 | -54.56 | 0.4462 | -52.01 | 3.0002 |
147 | -62.79 | 5.2697 | -60.01 | 8.0435 |
148 | -264.15 | -4.3767 | -261.47 | -1.6997 |
149 | -125.55 | -8.5524 | -119.73 | -2.7383 |
150 | -114.73 | 4.6352 | -110.67 | 8.7004 |
151 | -212.29 | 12.9212 | -209.50 | 15.7090 |
152 | 41.54 | -17.6439 | 45.99 | -13.1957 |
153 | 262.70 | -38.9475 | 270.18 | -31.4670 |
154 | -290.81 | 21.8518 | -289.50 | 23.1530 |
155 | -71.60 | 0.6346 | -69.39 | 2.8459 |
156 | -75.54 | 2.2447 | -73.57 | 4.2195 |
157 | -225.95 | 14.7333 | -224.33 | 16.3498 |
158 | -165.05 | -0.9264 | -162.07 | 2.0529 |
159 | 146.52 | -33.8748 | 155.77 | -24.6244 |
160 | 111.82 | -16.0032 | 119.08 | -8.7422 |
161 | -78.44 | 0.9135 | -71.96 | 7.3966 |
162 | -60.56 | 3.6918 | -60.52 | 3.7262 |
163 | -62.77 | -20.2849 | -55.43 | -12.9518 |
164 | 39.76 | -12.5261 | 45.21 | -7.0778 |
165 | -133.18 | 3.4525 | -129.20 | 7.4295 |
MD | -8.41 | -4.04 | ||
MAD | 12.83 | 10.55 | ||
RMSD | 16.49 | 13.81 |