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.
revSSB | revSSB-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 117.45 | -11.5304 | 118.53 | -10.4529 |
2 | 23.62 | 13.4157 | 24.99 | 14.7938 |
3 | -16.34 | 48.1811 | -14.99 | 49.5322 |
4 | 64.89 | 0.6774 | 67.20 | 2.9836 |
5 | 110.14 | 6.7948 | 111.76 | 8.4146 |
6 | 110.89 | 16.0306 | 112.27 | 17.4097 |
7 | -75.32 | 8.4755 | -74.49 | 9.2991 |
8 | -87.64 | 0.2186 | -87.24 | 0.6175 |
9 | 134.65 | 32.7983 | 136.47 | 34.6145 |
10 | 59.33 | -14.1022 | 60.21 | -13.2219 |
11 | -48.34 | 21.5846 | -47.08 | 22.8438 |
12 | 16.14 | 9.8443 | 16.50 | 10.2103 |
13 | 2.31 | 10.0333 | 3.94 | 11.6724 |
14 | 212.76 | -0.0831 | 213.81 | 0.9730 |
15 | 154.12 | -13.6692 | 156.10 | -11.6884 |
16 | 77.80 | 7.1442 | 78.10 | 7.4461 |
17 | 91.96 | -1.8318 | 94.13 | 0.3357 |
18 | 3.34 | 5.4837 | 3.95 | 6.0917 |
19 | 103.16 | 23.3476 | 104.69 | 24.8784 |
20 | 315.07 | -0.0563 | 316.16 | 1.0300 |
21 | 142.21 | -3.1760 | 144.05 | -1.3303 |
22 | 85.31 | 3.2898 | 87.03 | 5.0062 |
23 | 35.77 | 2.3611 | 36.20 | 2.7916 |
24 | 187.45 | 20.8271 | 189.34 | 22.7194 |
25 | -27.53 | 7.2641 | -25.97 | 8.8241 |
26 | -44.11 | 9.8106 | -43.24 | 10.6841 |
27 | -64.69 | -0.4276 | -64.38 | -0.1197 |
28 | 236.28 | 7.9898 | 237.94 | 9.6478 |
29 | 115.07 | -26.4484 | 117.60 | -23.9178 |
30 | 18.31 | 23.5478 | 19.43 | 24.6715 |
31 | 192.43 | -6.9267 | 193.93 | -5.4191 |
32 | 324.95 | -21.8106 | 326.48 | -20.2876 |
33 | 238.29 | -8.5451 | 240.23 | -6.6117 |
34 | -9.53 | 0.1816 | -8.34 | 1.3752 |
35 | -6.45 | -1.5336 | -5.74 | -0.8252 |
36 | -43.72 | -9.2872 | -42.64 | -8.2071 |
37 | -195.50 | 3.8570 | -192.91 | 6.4476 |
38 | 56.75 | 15.0965 | 58.51 | 16.8550 |
39 | 40.18 | 14.6569 | 42.44 | 16.9208 |
40 | 169.76 | 24.7834 | 173.07 | 28.0949 |
41 | 275.30 | 2.1673 | 276.92 | 3.7871 |
42 | 314.66 | -1.4254 | 315.77 | -0.3146 |
43 | 28.88 | -2.9657 | 31.47 | -0.3796 |
44 | 4.00 | 0.2454 | 4.57 | 0.8211 |
45 | 68.60 | 3.0552 | 68.98 | 3.4314 |
46 | 55.80 | 19.1736 | 56.34 | 19.7127 |
47 | 60.84 | 11.3284 | 61.81 | 12.2946 |
48 | 79.55 | -16.7722 | 81.50 | -14.8274 |
49 | 93.20 | -0.2986 | 95.66 | 2.1590 |
50 | 59.49 | -3.1338 | 61.50 | -1.1243 |
51 | 92.88 | 4.5837 | 94.17 | 5.8706 |
52 | -1.33 | 11.3648 | -0.01 | 12.6802 |
53 | 44.20 | -3.7850 | 45.22 | -2.7677 |
54 | 38.24 | 21.2877 | 41.01 | 24.0617 |
55 | 407.20 | -26.4606 | 410.76 | -22.8997 |
56 | 242.89 | -5.5685 | 244.34 | -4.1218 |
57 | 68.53 | 3.2347 | 68.74 | 3.4434 |
58 | 26.25 | 13.0323 | 26.78 | 13.5583 |
59 | 48.83 | -0.9840 | 50.84 | 1.0224 |
60 | 290.68 | 8.5547 | 292.35 | 10.2266 |
61 | 95.62 | -1.3241 | 97.98 | 1.0442 |
62 | 2.77 | 0.5570 | 3.63 | 1.4221 |
63 | 324.99 | -6.1076 | 328.46 | -2.6407 |
64 | -36.16 | 9.1994 | -35.64 | 9.7184 |
65 | 165.47 | -19.8882 | 168.40 | -16.9572 |
66 | 27.16 | 19.2860 | 28.31 | 20.4374 |
67 | 142.09 | 8.3771 | 143.15 | 9.4372 |
68 | 116.98 | 13.2320 | 117.98 | 14.2273 |
69 | 211.39 | 10.1413 | 213.04 | 11.7951 |
70 | 60.04 | -2.5494 | 61.93 | -0.6666 |
71 | 78.85 | -16.4664 | 80.08 | -15.2358 |
72 | 124.89 | -24.0468 | 125.74 | -23.1923 |
73 | -26.02 | 11.4839 | -25.26 | 12.2467 |
74 | 45.43 | 28.0412 | 46.15 | 28.7551 |
75 | 41.61 | 9.0492 | 43.28 | 10.7219 |
76 | 72.36 | 6.8670 | 72.64 | 7.1433 |
77 | 120.38 | 28.7439 | 122.09 | 30.4569 |
78 | 211.37 | -13.8676 | 213.19 | -12.0457 |
79 | 136.33 | -3.2100 | 138.06 | -1.4781 |
80 | 45.63 | 8.4079 | 46.45 | 9.2289 |
81 | 94.33 | 7.5028 | 95.36 | 8.5348 |
82 | -114.48 | 5.9643 | -113.52 | 6.9237 |
83 | -163.71 | 5.3408 | -162.56 | 6.4883 |
84 | -18.15 | 0.1918 | -17.72 | 0.6244 |
85 | -158.77 | -41.0489 | -157.84 | -40.1193 |
86 | 16.11 | 9.7494 | 16.49 | 10.1348 |
87 | -42.99 | 11.4699 | -42.12 | 12.3429 |
88 | -370.01 | 24.8736 | -368.47 | 26.4116 |
89 | -175.28 | 24.8954 | -174.19 | 25.9939 |
90 | -107.83 | 1.1738 | -106.96 | 2.0398 |
91 | 23.18 | -14.4873 | 24.57 | -13.0898 |
92 | -8.23 | -0.3879 | -6.88 | 0.9609 |
93 | 24.93 | 7.5215 | 26.05 | 8.6494 |
94 | 31.66 | -12.9568 | 33.15 | -11.4757 |
95 | -341.77 | 0.0443 | -339.56 | 2.2522 |
96 | -75.30 | 12.4460 | -74.31 | 13.4376 |
97 | -135.00 | -3.5406 | -133.41 | -1.9534 |
98 | 165.91 | -15.6908 | 167.85 | -13.7520 |
99 | 56.11 | -11.7590 | 57.23 | -10.6329 |
100 | -94.41 | 4.4406 | -94.03 | 4.8266 |
101 | 10.93 | -9.5243 | 12.37 | -8.0810 |
102 | -17.01 | -6.4792 | -14.96 | -4.4264 |
103 | -168.32 | 3.3749 | -167.15 | 4.5447 |
104 | -205.57 | 2.3330 | -204.90 | 3.0057 |
105 | -97.49 | 9.8013 | -96.40 | 10.8905 |
106 | -93.52 | 7.3967 | -92.17 | 8.7519 |
107 | -90.32 | 34.4764 | -89.28 | 35.5146 |
108 | -100.79 | 25.1727 | -99.29 | 26.6722 |
109 | 5.62 | 14.0910 | 6.29 | 14.7630 |
110 | -194.47 | -7.4618 | -193.47 | -6.4619 |
111 | -343.05 | 19.2991 | -341.93 | 20.4271 |
112 | -370.58 | -10.7387 | -369.15 | -9.3057 |
113 | 29.72 | -15.7443 | 31.82 | -13.6507 |
114 | -124.27 | 22.6279 | -122.45 | 24.4488 |
115 | -48.67 | 19.2716 | -47.50 | 20.4425 |
116 | 252.79 | -22.3624 | 254.72 | -20.4375 |
117 | -34.66 | -9.1987 | -33.65 | -8.1914 |
118 | 38.21 | -14.3610 | 39.02 | -13.5432 |
119 | 230.08 | -11.2914 | 231.38 | -9.9910 |
120 | 50.07 | 4.8990 | 51.53 | 6.3593 |
121 | -64.52 | -5.0678 | -64.03 | -4.5828 |
122 | 170.96 | -21.9078 | 172.43 | -20.4352 |
123 | -108.63 | 16.9431 | -107.24 | 18.3250 |
124 | -296.29 | 15.0942 | -295.06 | 16.3250 |
125 | 50.49 | -12.1370 | 52.66 | -9.9645 |
126 | 54.13 | -5.9146 | 55.44 | -4.6136 |
127 | -64.62 | -0.5232 | -64.31 | -0.2108 |
128 | -67.45 | -5.2684 | -64.66 | -2.4806 |
129 | -584.54 | -13.9279 | -582.94 | -12.3217 |
130 | -176.07 | 16.0396 | -175.03 | 17.0794 |
131 | -99.87 | -3.8751 | -98.70 | -2.7002 |
132 | -37.74 | 0.1733 | -36.69 | 1.2186 |
133 | 120.24 | 12.5960 | 121.79 | 14.1401 |
134 | -74.45 | 7.4831 | -74.05 | 7.8910 |
135 | 62.48 | 22.9695 | 64.40 | 24.8942 |
136 | 45.09 | -4.0809 | 46.46 | -2.7138 |
137 | -6.37 | -0.0255 | -6.01 | 0.3339 |
138 | 55.75 | 8.2773 | 56.83 | 9.3636 |
139 | -268.62 | -1.9233 | -267.18 | -0.4813 |
140 | 14.46 | -10.9328 | 15.82 | -9.5649 |
141 | -98.01 | 16.7915 | -96.79 | 18.0031 |
142 | -115.10 | -28.8296 | -113.03 | -26.7630 |
143 | -188.36 | 4.0569 | -187.23 | 5.1819 |
144 | 183.66 | 4.5999 | 185.77 | 6.7126 |
145 | -113.41 | 60.4835 | -112.43 | 61.4594 |
146 | -58.09 | -3.0834 | -57.41 | -2.4031 |
147 | -69.78 | -1.7259 | -68.67 | -0.6107 |
148 | -245.25 | 14.5246 | -244.30 | 15.4732 |
149 | -96.97 | 20.0213 | -95.63 | 21.3665 |
150 | -107.80 | 11.5667 | -106.84 | 12.5273 |
151 | -212.21 | 12.9971 | -211.20 | 14.0067 |
152 | 52.20 | -6.9821 | 53.64 | -5.5443 |
153 | 274.93 | -26.7177 | 277.58 | -24.0710 |
154 | -301.04 | 11.6207 | -300.13 | 12.5271 |
155 | -68.61 | 3.6263 | -67.96 | 4.2700 |
156 | -57.84 | 19.9509 | -56.63 | 21.1567 |
157 | -234.84 | 5.8434 | -234.38 | 6.2983 |
158 | -172.71 | -8.5899 | -171.63 | -7.5023 |
159 | 162.50 | -17.8928 | 165.56 | -14.8339 |
160 | 130.09 | 2.2723 | 132.42 | 4.5964 |
161 | -55.09 | 24.2648 | -53.03 | 26.3271 |
162 | -64.74 | -0.4939 | -64.46 | -0.2160 |
163 | -47.51 | -5.0223 | -45.88 | -3.3964 |
164 | 49.44 | -2.8424 | 51.22 | -1.0694 |
165 | -151.97 | -15.3407 | -150.56 | -13.9325 |
MD | 3.04 | 4.40 | ||
MAD | 11.26 | 11.38 | ||
RMSD | 14.83 | 15.06 |