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.
ωB97X-D | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 122.21 | -6.7686 |
2 | 26.51 | 16.3119 |
3 | -72.15 | -7.6298 |
4 | 63.25 | -0.9647 |
5 | 103.69 | 0.3527 |
6 | 83.63 | -11.2297 |
7 | -83.10 | 0.6958 |
8 | -94.71 | -6.8488 |
9 | 92.31 | -9.5464 |
10 | 65.59 | -7.8418 |
11 | -69.89 | 0.0355 |
12 | 7.22 | 0.9270 |
13 | 1.02 | 8.7471 |
14 | 202.16 | -10.6800 |
15 | 159.40 | -8.3820 |
16 | 69.62 | -1.0319 |
17 | 87.88 | -5.9094 |
18 | -4.56 | -2.4159 |
19 | 83.39 | 3.5791 |
20 | 308.71 | -6.4198 |
21 | 127.85 | -17.5368 |
22 | 86.43 | 4.4046 |
23 | 32.71 | -0.6931 |
24 | 160.76 | -5.8626 |
25 | -25.83 | 8.9656 |
26 | -50.28 | 3.6451 |
27 | -68.64 | -4.3875 |
28 | 226.63 | -1.6661 |
29 | 131.77 | -9.7501 |
30 | 0.69 | 5.9308 |
31 | 196.25 | -3.1013 |
32 | 315.99 | -30.7789 |
33 | 243.11 | -3.7260 |
34 | -6.06 | 3.6606 |
35 | -10.54 | -5.6267 |
36 | -36.30 | -1.8651 |
37 | -210.82 | -11.4632 |
38 | 35.39 | -6.2606 |
39 | 29.62 | 4.0968 |
40 | 135.59 | -9.3861 |
41 | 274.65 | 1.5167 |
42 | 308.74 | -7.3463 |
43 | 20.21 | -11.6360 |
44 | 3.84 | 0.0881 |
45 | 65.41 | -0.1329 |
46 | 29.41 | -7.2151 |
47 | 62.08 | 12.5608 |
48 | 81.03 | -15.2952 |
49 | 91.92 | -1.5830 |
50 | 61.12 | -1.4990 |
51 | 89.96 | 1.6622 |
52 | -21.74 | -9.0448 |
53 | 35.69 | -12.2975 |
54 | 12.54 | -4.4111 |
55 | 422.97 | -10.6934 |
56 | 245.10 | -3.3572 |
57 | 65.05 | -0.2436 |
58 | 17.61 | 4.3865 |
59 | 49.32 | -0.4960 |
60 | 284.06 | 1.9405 |
61 | 94.72 | -2.2233 |
62 | 3.12 | 0.9128 |
63 | 316.16 | -14.9410 |
64 | -46.69 | -1.3360 |
65 | 174.99 | -10.3678 |
66 | 12.26 | 4.3789 |
67 | 130.59 | -3.1237 |
68 | 108.46 | 4.7091 |
69 | 208.56 | 7.3129 |
70 | 60.79 | -1.7996 |
71 | 79.98 | -15.3320 |
72 | 131.83 | -17.1068 |
73 | -43.40 | -5.8984 |
74 | 3.59 | -13.8001 |
75 | 36.07 | 3.5150 |
76 | 64.57 | -0.9270 |
77 | 98.72 | 7.0819 |
78 | 206.22 | -19.0134 |
79 | 138.54 | -0.9921 |
80 | 30.16 | -7.0552 |
81 | 94.14 | 7.3133 |
82 | -120.71 | -0.2710 |
83 | -183.05 | -14.0004 |
84 | -19.07 | -0.7233 |
85 | -134.85 | -17.1347 |
86 | 7.28 | 0.9265 |
87 | -67.40 | -12.9380 |
88 | -407.63 | -12.7416 |
89 | -207.02 | -6.8441 |
90 | -108.27 | 0.7319 |
91 | 22.53 | -15.1370 |
92 | -8.85 | -1.0109 |
93 | 28.59 | 11.1886 |
94 | 37.95 | -6.6746 |
95 | -357.60 | -15.7865 |
96 | -85.24 | 2.5059 |
97 | -133.70 | -2.2426 |
98 | 174.74 | -6.8602 |
99 | 61.13 | -6.7394 |
100 | -100.19 | -1.3388 |
101 | 14.94 | -5.5113 |
102 | -12.67 | -2.1422 |
103 | -170.87 | 0.8236 |
104 | -218.64 | -10.7402 |
105 | -105.10 | 2.1905 |
106 | -102.88 | -1.9633 |
107 | -105.68 | 19.1165 |
108 | -122.58 | 3.3752 |
109 | -0.55 | 7.9278 |
110 | -194.59 | -7.5777 |
111 | -363.27 | -0.9143 |
112 | -379.15 | -19.3124 |
113 | 29.70 | -15.7625 |
114 | -142.38 | 4.5236 |
115 | -68.21 | -0.2693 |
116 | 264.57 | -10.5833 |
117 | -30.36 | -4.9008 |
118 | 37.86 | -14.7068 |
119 | 242.98 | 1.6146 |
120 | 46.58 | 1.4008 |
121 | -64.30 | -4.8466 |
122 | 166.62 | -26.2495 |
123 | -118.66 | 6.9147 |
124 | -323.03 | -11.6464 |
125 | 49.80 | -12.8210 |
126 | 52.99 | -7.0596 |
127 | -68.51 | -4.4137 |
128 | -65.28 | -3.1044 |
129 | -604.81 | -34.1980 |
130 | -205.86 | -13.7512 |
131 | -96.29 | -0.2897 |
132 | -49.12 | -11.2145 |
133 | 119.88 | 12.2349 |
134 | -82.40 | -0.4594 |
135 | 54.66 | 15.1461 |
136 | 36.71 | -12.4650 |
137 | -7.60 | -1.2488 |
138 | 52.50 | 5.0334 |
139 | -267.62 | -0.9260 |
140 | 12.92 | -12.4644 |
141 | -115.48 | -0.6840 |
142 | -102.99 | -16.7253 |
143 | -189.82 | 2.5934 |
144 | 181.97 | 2.9083 |
145 | -194.27 | -20.3767 |
146 | -61.96 | -6.9582 |
147 | -72.41 | -4.3504 |
148 | -285.93 | -26.1535 |
149 | -116.22 | 0.7713 |
150 | -128.45 | -9.0841 |
151 | -228.32 | -3.1168 |
152 | 53.67 | -5.5145 |
153 | 284.36 | -17.2932 |
154 | -332.10 | -19.4390 |
155 | -88.15 | -15.9212 |
156 | -84.44 | -6.6469 |
157 | -249.45 | -8.7654 |
158 | -185.09 | -20.9632 |
159 | 179.46 | -0.9312 |
160 | 134.91 | 7.0920 |
161 | -67.37 | 11.9831 |
162 | -68.67 | -4.4211 |
163 | -54.27 | -11.7848 |
164 | 50.94 | -1.3475 |
165 | -160.23 | -23.5978 |
MD | -4.57 | |
MAD | 7.47 | |
RMSD | 9.95 |