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 | 674.17 | 67.1498 |
2 | 471.08 | 60.1080 |
3 | 548.02 | 77.0547 |
4 | 793.50 | 80.4200 |
5 | 398.40 | 54.6462 |
6 | 600.34 | 98.2965 |
7 | 556.02 | 73.7448 |
8 | 542.72 | 68.0876 |
9 | 660.51 | 78.2067 |
10 | 324.48 | 65.7001 |
11 | 278.87 | 54.0080 |
12 | 356.85 | 60.3177 |
13 | 515.27 | 76.9913 |
14 | 223.78 | 89.0605 |
15 | 275.67 | 123.3024 |
16 | 481.16 | 50.1944 |
17 | 579.55 | 43.6626 |
18 | 367.02 | 76.4357 |
19 | 335.96 | 75.3416 |
20 | 456.18 | 109.2444 |
21 | 409.09 | 73.3373 |
22 | 343.89 | 63.1122 |
23 | 275.98 | 67.1994 |
24 | 225.19 | 56.8283 |
25 | 317.45 | 83.0961 |
26 | 253.34 | 28.0699 |
27 | 228.00 | 50.6361 |
28 | 343.57 | 30.9233 |
29 | 347.31 | 61.8560 |
30 | 212.42 | 84.2977 |
31 | 202.98 | 76.5851 |
32 | 159.17 | 57.7051 |
33 | 113.06 | 3.5668 |
34 | 123.81 | 16.5952 |
35 | 161.67 | 20.0334 |
36 | 265.90 | 32.9317 |
37 | 92.26 | 8.0417 |
38 | 212.54 | 21.7970 |
39 | 338.92 | 31.0468 |
40 | 462.07 | 41.6495 |
41 | 309.27 | 43.1098 |
42 | 459.82 | 54.2999 |
43 | 336.93 | 38.9130 |
44 | 167.35 | 20.3333 |
45 | 267.33 | 38.8515 |
46 | 299.04 | 39.3084 |
47 | 219.56 | 38.2122 |
48 | 198.76 | 46.0126 |
49 | 174.59 | 53.7706 |
50 | 96.86 | 43.7790 |
51 | 77.92 | 38.8796 |
52 | 269.89 | 27.6214 |
53 | 99.60 | 11.8748 |
54 | 206.39 | 22.4762 |
55 | 120.30 | 12.7986 |
56 | 167.52 | 41.0517 |
57 | 104.34 | 38.8891 |
58 | 95.17 | 32.3707 |
59 | 144.02 | 26.4289 |
60 | 135.13 | 30.8779 |
61 | 82.51 | 22.7637 |
62 | 12.62 | 9.9477 |
63 | 88.70 | 21.2433 |
64 | 89.82 | 4.8252 |
65 | 303.80 | 22.5093 |
66 | 133.02 | 27.7821 |
67 | 210.60 | 28.0794 |
68 | 95.17 | 12.0671 |
69 | 207.54 | 24.9456 |
70 | 360.84 | 47.4178 |
71 | 211.11 | 52.4634 |
72 | 77.43 | 3.8553 |
73 | 224.88 | 11.7082 |
74 | 183.50 | 19.7162 |
75 | 134.76 | 12.1390 |
76 | 80.48 | 6.5551 |
77 | 347.19 | 22.2367 |
78 | 224.23 | 31.1794 |
79 | 167.04 | 24.3288 |
80 | 201.96 | 29.7376 |
81 | 136.89 | 31.0704 |
82 | 167.93 | 35.2057 |
83 | 351.86 | 42.7634 |
84 | 410.91 | 50.9795 |
85 | 506.86 | 60.7751 |
86 | 632.08 | 67.9783 |
87 | 503.78 | 64.3353 |
88 | 332.76 | 53.3408 |
89 | 433.56 | 58.8971 |
90 | 473.13 | 82.9894 |
91 | 260.68 | 54.7927 |
92 | 323.45 | 95.5692 |
93 | 361.92 | 91.0672 |
94 | 241.67 | 94.2357 |
95 | 235.35 | 59.8174 |
96 | 334.64 | 65.5538 |
97 | 170.88 | 77.0959 |
98 | 210.93 | 44.6960 |
99 | 202.78 | 37.6530 |
MD | 47.43 | |
MAD | 47.43 | |
RMSD | 54.05 |