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.
SVWN | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 674.70 | 67.6825 |
2 | 471.24 | 60.2678 |
3 | 548.15 | 77.1839 |
4 | 793.88 | 80.8016 |
5 | 398.28 | 54.5284 |
6 | 599.65 | 97.6146 |
7 | 556.16 | 73.8752 |
8 | 542.82 | 68.1907 |
9 | 660.69 | 78.3891 |
10 | 324.37 | 65.5928 |
11 | 278.53 | 53.6712 |
12 | 356.58 | 60.0548 |
13 | 515.25 | 76.9664 |
14 | 223.63 | 88.9105 |
15 | 275.50 | 123.1347 |
16 | 481.24 | 50.2714 |
17 | 579.63 | 43.7436 |
18 | 365.60 | 75.0183 |
19 | 335.74 | 75.1226 |
20 | 455.97 | 109.0293 |
21 | 408.77 | 73.0171 |
22 | 343.46 | 62.6772 |
23 | 275.63 | 66.8487 |
24 | 224.71 | 56.3472 |
25 | 316.81 | 82.4629 |
26 | 253.37 | 28.1046 |
27 | 227.77 | 50.4124 |
28 | 343.45 | 30.8027 |
29 | 346.93 | 61.4831 |
30 | 212.32 | 84.2031 |
31 | 202.77 | 76.3803 |
32 | 159.02 | 57.5573 |
33 | 113.20 | 3.7123 |
34 | 123.86 | 16.6471 |
35 | 161.78 | 20.1399 |
36 | 266.04 | 33.0701 |
37 | 92.24 | 8.0190 |
38 | 212.76 | 22.0219 |
39 | 339.16 | 31.2876 |
40 | 462.34 | 41.9185 |
41 | 309.18 | 43.0198 |
42 | 459.77 | 54.2461 |
43 | 337.01 | 38.9856 |
44 | 167.02 | 19.9956 |
45 | 266.85 | 38.3678 |
46 | 298.82 | 39.0922 |
47 | 219.23 | 37.8829 |
48 | 198.47 | 45.7249 |
49 | 174.49 | 53.6713 |
50 | 96.78 | 43.7023 |
51 | 77.89 | 38.8529 |
52 | 269.77 | 27.5026 |
53 | 99.58 | 11.8546 |
54 | 206.39 | 22.4789 |
55 | 120.34 | 12.8403 |
56 | 167.41 | 40.9449 |
57 | 104.25 | 38.7995 |
58 | 95.13 | 32.3330 |
59 | 143.25 | 25.6553 |
60 | 134.90 | 30.6484 |
61 | 82.42 | 22.6712 |
62 | 12.63 | 9.9650 |
63 | 88.77 | 21.3071 |
64 | 89.80 | 4.8148 |
65 | 304.03 | 22.7421 |
66 | 132.71 | 27.4712 |
67 | 210.55 | 28.0350 |
68 | 95.15 | 12.0542 |
69 | 207.54 | 24.9541 |
70 | 360.57 | 47.1518 |
71 | 211.13 | 52.4847 |
72 | 77.38 | 3.8125 |
73 | 225.03 | 11.8571 |
74 | 183.44 | 19.6592 |
75 | 134.63 | 12.0054 |
76 | 80.41 | 6.4861 |
77 | 347.31 | 22.3559 |
78 | 223.95 | 30.8965 |
79 | 166.93 | 24.2232 |
80 | 201.62 | 29.4003 |
81 | 136.77 | 30.9479 |
82 | 167.83 | 35.1118 |
83 | 352.04 | 42.9409 |
84 | 410.82 | 50.8867 |
85 | 506.98 | 60.8961 |
86 | 632.24 | 68.1436 |
87 | 503.73 | 64.2934 |
88 | 332.72 | 53.2992 |
89 | 433.58 | 58.9175 |
90 | 472.93 | 82.7917 |
91 | 260.47 | 54.5774 |
92 | 323.13 | 95.2492 |
93 | 361.42 | 90.5664 |
94 | 241.43 | 94.0016 |
95 | 235.32 | 59.7924 |
96 | 334.71 | 65.6222 |
97 | 170.78 | 77.0017 |
98 | 210.92 | 44.6934 |
99 | 202.59 | 37.4565 |
MD | 47.33 | |
MAD | 47.33 | |
RMSD | 53.93 |