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.
SSB | SSB-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 113.70 | -15.2825 | 114.87 | -14.1130 |
2 | 16.99 | 6.7911 | 18.51 | 8.3151 |
3 | -17.36 | 47.1597 | -15.82 | 48.7011 |
4 | 59.29 | -4.9213 | 61.93 | -2.2846 |
5 | 103.72 | 0.3813 | 105.50 | 2.1596 |
6 | 104.02 | 9.1557 | 105.56 | 10.6964 |
7 | -73.64 | 10.1482 | -72.78 | 11.0114 |
8 | -86.28 | 1.5793 | -85.85 | 2.0087 |
9 | 130.11 | 28.2551 | 132.19 | 30.3353 |
10 | 55.62 | -17.8105 | 56.61 | -16.8241 |
11 | -52.09 | 17.8412 | -50.70 | 19.2310 |
12 | 14.43 | 8.1372 | 14.83 | 8.5355 |
13 | 1.67 | 9.3970 | 3.48 | 11.2076 |
14 | 207.25 | -5.5937 | 208.42 | -4.4181 |
15 | 147.40 | -20.3835 | 149.62 | -18.1620 |
16 | 75.93 | 5.2813 | 76.26 | 5.6073 |
17 | 89.35 | -4.4461 | 91.71 | -2.0841 |
18 | 3.48 | 5.6192 | 4.14 | 6.2823 |
19 | 99.05 | 19.2398 | 100.77 | 20.9614 |
20 | 308.66 | -6.4698 | 309.87 | -5.2558 |
21 | 140.37 | -5.0097 | 142.47 | -2.9172 |
22 | 78.08 | -3.9422 | 79.99 | -2.0348 |
23 | 35.30 | 1.8926 | 35.77 | 2.3627 |
24 | 181.95 | 15.3298 | 184.11 | 17.4925 |
25 | -30.74 | 4.0616 | -29.00 | 5.8011 |
26 | -46.95 | 6.9732 | -45.97 | 7.9513 |
27 | -63.56 | 0.6925 | -63.24 | 1.0184 |
28 | 226.87 | -1.4280 | 228.72 | 0.4219 |
29 | 109.31 | -32.2146 | 112.19 | -29.3271 |
30 | 11.58 | 16.8233 | 12.83 | 18.0643 |
31 | 189.02 | -10.3294 | 190.68 | -8.6705 |
32 | 316.34 | -30.4243 | 318.09 | -28.6748 |
33 | 234.59 | -12.2508 | 236.71 | -10.1308 |
34 | -11.04 | -1.3218 | -9.72 | -0.0012 |
35 | -6.26 | -1.3410 | -5.46 | -0.5418 |
36 | -42.96 | -8.5303 | -41.75 | -7.3169 |
37 | -191.72 | 7.6449 | -188.76 | 10.5969 |
38 | 47.30 | 5.6446 | 49.27 | 7.6176 |
39 | 38.60 | 13.0796 | 41.16 | 15.6379 |
40 | 161.76 | 16.7807 | 165.51 | 20.5345 |
41 | 266.80 | -6.3373 | 268.66 | -4.4699 |
42 | 308.31 | -7.7776 | 309.56 | -6.5276 |
43 | 26.59 | -5.2621 | 29.51 | -2.3390 |
44 | 3.32 | -0.4299 | 3.95 | 0.2029 |
45 | 66.55 | 1.0020 | 66.96 | 1.4171 |
46 | 55.29 | 18.6653 | 55.91 | 19.2855 |
47 | 56.98 | 7.4593 | 58.03 | 8.5135 |
48 | 76.81 | -19.5210 | 78.98 | -17.3416 |
49 | 88.41 | -5.0889 | 91.22 | -2.2790 |
50 | 57.65 | -4.9731 | 59.88 | -2.7463 |
51 | 88.05 | -0.2452 | 89.45 | 1.1514 |
52 | -0.95 | 11.7442 | 0.51 | 13.2085 |
53 | 41.74 | -6.2463 | 42.86 | -5.1223 |
54 | 32.41 | 15.4629 | 35.54 | 18.5886 |
55 | 400.80 | -32.8678 | 404.79 | -28.8728 |
56 | 239.49 | -8.9649 | 241.06 | -7.3935 |
57 | 66.51 | 1.2172 | 66.75 | 1.4529 |
58 | 21.79 | 8.5666 | 22.38 | 9.1560 |
59 | 48.39 | -1.4209 | 50.56 | 0.7402 |
60 | 280.21 | -1.9110 | 282.11 | -0.0097 |
61 | 92.16 | -4.7754 | 94.81 | -2.1289 |
62 | 2.54 | 0.3269 | 3.49 | 1.2765 |
63 | 322.08 | -9.0185 | 325.95 | -5.1510 |
64 | -38.34 | 7.0198 | -37.78 | 7.5794 |
65 | 159.98 | -25.3789 | 163.29 | -22.0718 |
66 | 22.57 | 14.6969 | 23.88 | 15.9994 |
67 | 134.86 | 1.1429 | 136.04 | 2.3270 |
68 | 111.14 | 7.3897 | 112.22 | 8.4707 |
69 | 203.37 | 2.1261 | 205.19 | 3.9375 |
70 | 56.55 | -6.0452 | 58.69 | -3.9064 |
71 | 76.15 | -19.1626 | 77.54 | -17.7775 |
72 | 121.89 | -27.0463 | 122.82 | -26.1195 |
73 | -27.08 | 10.4220 | -26.22 | 11.2847 |
74 | 46.03 | 28.6366 | 46.83 | 29.4431 |
75 | 35.69 | 3.1360 | 37.54 | 4.9822 |
76 | 70.57 | 5.0753 | 70.87 | 5.3773 |
77 | 112.19 | 20.5507 | 114.10 | 22.4630 |
78 | 205.06 | -20.1816 | 207.08 | -18.1549 |
79 | 133.92 | -5.6218 | 135.79 | -3.7503 |
80 | 44.23 | 7.0128 | 45.17 | 7.9500 |
81 | 91.64 | 4.8144 | 92.76 | 5.9350 |
82 | -115.56 | 4.8848 | -114.48 | 5.9610 |
83 | -159.68 | 9.3656 | -158.40 | 10.6490 |
84 | -18.10 | 0.2478 | -17.61 | 0.7372 |
85 | -153.43 | -35.7157 | -152.46 | -34.7396 |
86 | 14.40 | 8.0430 | 14.82 | 8.4625 |
87 | -42.58 | 11.8782 | -41.58 | 12.8768 |
88 | -366.86 | 28.0241 | -365.11 | 29.7793 |
89 | -173.41 | 26.7659 | -172.17 | 28.0086 |
90 | -108.10 | 0.9017 | -107.19 | 1.8049 |
91 | 17.78 | -19.8810 | 19.34 | -18.3194 |
92 | -8.32 | -0.4799 | -6.77 | 1.0675 |
93 | 18.56 | 1.1580 | 19.83 | 2.4227 |
94 | 27.59 | -17.0333 | 29.23 | -15.3942 |
95 | -335.20 | 6.6150 | -332.66 | 9.1517 |
96 | -75.31 | 12.4361 | -74.19 | 13.5597 |
97 | -134.48 | -3.0161 | -132.68 | -1.2195 |
98 | 159.97 | -21.6399 | 162.09 | -19.5149 |
99 | 52.41 | -15.4613 | 53.66 | -14.2068 |
100 | -93.67 | 5.1834 | -93.25 | 5.6042 |
101 | 6.76 | -13.6891 | 8.32 | -12.1297 |
102 | -21.39 | -10.8641 | -19.05 | -8.5165 |
103 | -172.01 | -0.3101 | -170.70 | 1.0001 |
104 | -201.52 | 6.3792 | -200.78 | 7.1212 |
105 | -99.98 | 7.3107 | -98.75 | 8.5327 |
106 | -95.94 | 4.9728 | -94.44 | 6.4795 |
107 | -95.98 | 28.8186 | -94.81 | 29.9892 |
108 | -105.99 | 19.9711 | -104.27 | 21.6914 |
109 | 1.84 | 10.3177 | 2.58 | 11.0580 |
110 | -190.21 | -3.2008 | -189.08 | -2.0637 |
111 | -338.99 | 23.3648 | -337.74 | 24.6160 |
112 | -368.02 | -8.1838 | -366.39 | -6.5460 |
113 | 28.81 | -16.6518 | 31.17 | -14.2918 |
114 | -124.60 | 22.2955 | -122.57 | 24.3332 |
115 | -53.15 | 14.7926 | -51.86 | 16.0789 |
116 | 242.36 | -32.7923 | 244.50 | -30.6537 |
117 | -34.57 | -9.1172 | -33.47 | -8.0094 |
118 | 35.17 | -17.4016 | 36.07 | -16.4994 |
119 | 223.16 | -18.2088 | 224.60 | -16.7705 |
120 | 46.93 | 1.7551 | 48.52 | 3.3460 |
121 | -63.29 | -3.8370 | -62.75 | -3.2975 |
122 | 163.85 | -29.0100 | 165.50 | -27.3611 |
123 | -113.33 | 12.2428 | -111.76 | 13.8051 |
124 | -289.53 | 21.8564 | -288.20 | 23.1866 |
125 | 49.67 | -12.9560 | 52.13 | -10.4927 |
126 | 49.75 | -10.3019 | 51.22 | -8.8324 |
127 | -63.49 | 0.6071 | -63.16 | 0.9357 |
128 | -67.46 | -5.2756 | -64.28 | -2.0971 |
129 | -572.58 | -1.9623 | -570.80 | -0.1872 |
130 | -172.79 | 19.3167 | -171.61 | 20.4996 |
131 | -99.81 | -3.8076 | -98.49 | -2.4919 |
132 | -36.07 | 1.8436 | -34.91 | 3.0006 |
133 | 112.84 | 5.1910 | 114.58 | 6.9291 |
134 | -76.33 | 5.6128 | -75.89 | 6.0526 |
135 | 51.66 | 12.1462 | 53.80 | 14.2896 |
136 | 42.59 | -6.5896 | 44.10 | -5.0778 |
137 | -6.38 | -0.0266 | -5.99 | 0.3634 |
138 | 50.69 | 3.2228 | 51.91 | 4.4385 |
139 | -267.76 | -1.0610 | -266.13 | 0.5685 |
140 | 11.73 | -13.6626 | 13.22 | -12.1634 |
141 | -100.96 | 13.8327 | -99.60 | 15.1998 |
142 | -117.84 | -31.5740 | -115.54 | -29.2737 |
143 | -189.10 | 3.3120 | -187.83 | 4.5805 |
144 | 180.89 | 1.8343 | 183.24 | 4.1782 |
145 | -108.41 | 65.4782 | -107.31 | 66.5826 |
146 | -56.80 | -1.7929 | -56.02 | -1.0109 |
147 | -68.60 | -0.5417 | -67.39 | 0.6705 |
148 | -239.77 | 20.0007 | -238.71 | 21.0626 |
149 | -101.46 | 15.5377 | -99.94 | 17.0558 |
150 | -108.92 | 10.4500 | -107.82 | 11.5470 |
151 | -209.87 | 15.3398 | -208.77 | 16.4344 |
152 | 46.75 | -12.4415 | 48.34 | -10.8469 |
153 | 268.82 | -32.8350 | 271.80 | -29.8520 |
154 | -295.88 | 16.7805 | -294.88 | 17.7748 |
155 | -66.38 | 5.8575 | -65.63 | 6.5986 |
156 | -55.27 | 22.5227 | -53.96 | 23.8318 |
157 | -230.70 | 9.9821 | -230.19 | 10.4942 |
158 | -171.63 | -7.5090 | -170.42 | -6.2985 |
159 | 154.41 | -25.9847 | 157.86 | -22.5319 |
160 | 127.07 | -0.7472 | 129.68 | 1.8630 |
161 | -59.50 | 19.8595 | -57.20 | 22.1542 |
162 | -63.61 | 0.6428 | -63.32 | 0.9305 |
163 | -49.58 | -7.0922 | -47.73 | -5.2465 |
164 | 44.53 | -7.7566 | 46.49 | -5.7927 |
165 | -151.91 | -15.2830 | -150.33 | -13.6988 |
MD | 0.71 | 2.23 | ||
MAD | 11.33 | 11.25 | ||
RMSD | 15.19 | 15.15 |