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.
SPW92 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 134.91 | 5.9250 |
2 | 59.02 | 48.8221 |
3 | -15.24 | 49.2815 |
4 | 101.20 | 36.9820 |
5 | 127.32 | 23.9787 |
6 | 141.42 | 46.5543 |
7 | -85.25 | -1.4581 |
8 | -88.91 | -1.0451 |
9 | 154.97 | 53.1187 |
10 | 80.62 | 7.1860 |
11 | -23.73 | 46.1961 |
12 | 26.60 | 20.3041 |
13 | 2.31 | 10.0355 |
14 | 240.94 | 28.1018 |
15 | 190.17 | 22.3850 |
16 | 85.91 | 15.2563 |
17 | 109.84 | 16.0433 |
18 | 4.19 | 6.3318 |
19 | 116.77 | 36.9645 |
20 | 336.88 | 21.7552 |
21 | 145.20 | -0.1817 |
22 | 119.83 | 37.8100 |
23 | 38.46 | 5.0533 |
24 | 213.84 | 47.2143 |
25 | -7.52 | 27.2733 |
26 | -25.96 | 27.9638 |
27 | -67.27 | -3.0172 |
28 | 279.33 | 51.0343 |
29 | 141.17 | -0.3485 |
30 | 50.79 | 56.0257 |
31 | 204.34 | 4.9857 |
32 | 364.83 | 18.0659 |
33 | 249.86 | 3.0252 |
34 | -0.70 | 9.0173 |
35 | -5.54 | -0.6173 |
36 | -49.78 | -15.3516 |
37 | -210.60 | -11.2419 |
38 | 103.36 | 61.7056 |
39 | 45.34 | 19.8177 |
40 | 205.95 | 60.9732 |
41 | 318.43 | 45.2929 |
42 | 336.47 | 20.3833 |
43 | 41.84 | 9.9867 |
44 | 9.50 | 5.7507 |
45 | 76.61 | 11.0637 |
46 | 55.92 | 19.3008 |
47 | 83.95 | 34.4373 |
48 | 98.22 | 1.8933 |
49 | 123.22 | 29.7202 |
50 | 71.17 | 8.5459 |
51 | 117.42 | 29.1295 |
52 | -0.63 | 12.0615 |
53 | 58.45 | 10.4684 |
54 | 72.45 | 55.5020 |
55 | 426.15 | -7.5111 |
56 | 252.19 | 3.7319 |
57 | 76.02 | 10.7214 |
58 | 48.10 | 34.8774 |
59 | 51.92 | 2.1040 |
60 | 334.11 | 51.9831 |
61 | 117.30 | 20.3650 |
62 | 5.63 | 3.4182 |
63 | 333.79 | 2.6914 |
64 | -22.33 | 23.0323 |
65 | 191.41 | 6.0524 |
66 | 56.68 | 48.8001 |
67 | 174.52 | 40.8011 |
68 | 143.50 | 39.7529 |
69 | 244.32 | 43.0716 |
70 | 78.28 | 15.6898 |
71 | 96.28 | 0.9631 |
72 | 139.64 | -9.2931 |
73 | -17.58 | 19.9250 |
74 | 40.89 | 23.5031 |
75 | 73.59 | 41.0300 |
76 | 80.13 | 14.6310 |
77 | 155.28 | 63.6456 |
78 | 245.74 | 20.5050 |
79 | 144.95 | 5.4110 |
80 | 51.88 | 14.6551 |
81 | 107.66 | 20.8334 |
82 | -103.43 | 17.0085 |
83 | -185.08 | -16.0342 |
84 | -17.57 | 0.7763 |
85 | -179.34 | -61.6244 |
86 | 26.64 | 20.2828 |
87 | -42.26 | 12.1981 |
88 | -372.53 | 22.3607 |
89 | -177.38 | 22.8038 |
90 | -111.36 | -2.3599 |
91 | 58.04 | 20.3817 |
92 | -6.70 | 1.1445 |
93 | 51.48 | 34.0732 |
94 | 54.47 | 9.8525 |
95 | -364.89 | -23.0691 |
96 | -74.24 | 13.5045 |
97 | -131.97 | -0.5139 |
98 | 199.26 | 17.6583 |
99 | 76.51 | 8.6476 |
100 | -92.00 | 6.8563 |
101 | 26.15 | 5.6939 |
102 | 9.78 | 20.3137 |
103 | -140.08 | 31.6179 |
104 | -220.94 | -13.0376 |
105 | -81.78 | 25.5081 |
106 | -80.59 | 20.3314 |
107 | -61.99 | 62.8081 |
108 | -66.43 | 59.5324 |
109 | 23.46 | 31.9361 |
110 | -209.32 | -22.3059 |
111 | -358.55 | 3.8041 |
112 | -361.65 | -1.8068 |
113 | 36.23 | -9.2396 |
114 | -117.22 | 29.6796 |
115 | -21.70 | 46.2451 |
116 | 288.42 | 13.2653 |
117 | -33.04 | -7.5808 |
118 | 57.10 | 4.5312 |
119 | 253.56 | 12.1945 |
120 | 71.61 | 26.4371 |
121 | -67.38 | -7.9301 |
122 | 203.05 | 10.1841 |
123 | -84.31 | 41.2622 |
124 | -321.67 | -10.2856 |
125 | 62.17 | -0.4563 |
126 | 79.29 | 19.2410 |
127 | -67.36 | -3.2589 |
128 | -62.74 | -0.5621 |
129 | -619.13 | -48.5139 |
130 | -183.36 | 8.7448 |
131 | -94.15 | 1.8480 |
132 | -49.01 | -11.1022 |
133 | 149.73 | 42.0770 |
134 | -60.83 | 21.1114 |
135 | 115.79 | 76.2812 |
136 | 60.35 | 11.1749 |
137 | -6.20 | 0.1454 |
138 | 79.39 | 31.9169 |
139 | -257.16 | 9.5352 |
140 | 33.94 | 8.5556 |
141 | -76.63 | 38.1713 |
142 | -87.35 | -1.0793 |
143 | -175.40 | 17.0137 |
144 | 191.19 | 12.1337 |
145 | -143.20 | 30.6866 |
146 | -61.33 | -6.3255 |
147 | -70.42 | -2.3652 |
148 | -260.01 | -0.2342 |
149 | -68.60 | 48.3971 |
150 | -94.95 | 24.4119 |
151 | -219.29 | 5.9200 |
152 | 81.98 | 22.7982 |
153 | 298.29 | -3.3621 |
154 | -319.35 | -6.6964 |
155 | -73.35 | -1.1219 |
156 | -65.47 | 12.3210 |
157 | -248.47 | -7.7924 |
158 | -164.81 | -0.6914 |
159 | 204.69 | 24.2977 |
160 | 143.00 | 15.1772 |
161 | -28.98 | 50.3801 |
162 | -67.59 | -3.3448 |
163 | -29.92 | 12.5607 |
164 | 75.85 | 23.5629 |
165 | -142.99 | -6.3611 |
MD | 16.26 | |
MAD | 20.25 | |
RMSD | 26.73 |