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.
LC-ωPBE | LC-ωPBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 607.02 | -0.0005 | 607.91 | 0.8916 |
2 | 411.75 | 0.7835 | 412.20 | 1.2316 |
3 | 472.30 | 1.3313 | 472.61 | 1.6438 |
4 | 709.67 | -3.4140 | 710.48 | -2.6043 |
5 | 344.56 | 0.8111 | 344.65 | 0.8986 |
6 | 499.21 | -2.8306 | 499.52 | -2.5206 |
7 | 484.67 | 2.3905 | 485.04 | 2.7626 |
8 | 476.05 | 1.4177 | 476.41 | 1.7753 |
9 | 580.01 | -2.2949 | 580.58 | -1.7175 |
10 | 261.22 | 2.4430 | 261.28 | 2.4968 |
11 | 227.88 | 3.0168 | 227.90 | 3.0365 |
12 | 295.03 | -1.5008 | 295.12 | -1.4130 |
13 | 437.95 | -0.3267 | 438.33 | 0.0474 |
14 | 135.06 | 0.3423 | 135.21 | 0.4860 |
15 | 151.10 | -1.2678 | 151.40 | -0.9696 |
16 | 425.95 | -5.0177 | 426.32 | -4.6544 |
17 | 525.89 | -10.0046 | 527.23 | -8.6562 |
18 | 274.69 | -15.8923 | 274.73 | -15.8476 |
19 | 254.03 | -6.5922 | 254.16 | -6.4631 |
20 | 341.74 | -5.2050 | 342.12 | -4.8203 |
21 | 332.23 | -3.5248 | 332.36 | -3.3940 |
22 | 267.70 | -13.0790 | 267.91 | -12.8686 |
23 | 194.01 | -14.7743 | 194.20 | -14.5848 |
24 | 145.00 | -23.3634 | 145.30 | -23.0613 |
25 | 195.52 | -38.8276 | 196.24 | -38.1098 |
26 | 225.34 | 0.0686 | 225.78 | 0.5078 |
27 | 169.50 | -7.8597 | 169.66 | -7.6956 |
28 | 304.93 | -7.7247 | 306.26 | -6.3926 |
29 | 283.14 | -2.3135 | 283.40 | -2.0496 |
30 | 127.19 | -0.9266 | 127.34 | -0.7840 |
31 | 125.79 | -0.5960 | 126.09 | -0.2963 |
32 | 95.22 | -6.2364 | 95.39 | -6.0718 |
33 | 103.65 | -5.8363 | 103.65 | -5.8363 |
34 | 106.39 | -0.8183 | 106.39 | -0.8181 |
35 | 138.46 | -3.1791 | 138.46 | -3.1789 |
36 | 228.20 | -4.7691 | 228.20 | -4.7655 |
37 | 81.63 | -2.5936 | 81.63 | -2.5933 |
38 | 193.47 | 2.7339 | 193.50 | 2.7612 |
39 | 307.78 | -0.0882 | 307.83 | -0.0363 |
40 | 416.50 | -3.9153 | 416.58 | -3.8449 |
41 | 263.71 | -2.4514 | 263.78 | -2.3780 |
42 | 400.80 | -4.7209 | 400.95 | -4.5747 |
43 | 294.73 | -3.2858 | 294.75 | -3.2687 |
44 | 105.86 | -41.1569 | 105.86 | -41.1566 |
45 | 227.17 | -1.3131 | 227.17 | -1.3129 |
46 | 257.47 | -2.2617 | 257.47 | -2.2614 |
47 | 175.27 | -6.0763 | 175.27 | -6.0760 |
48 | 156.78 | 4.0332 | 156.78 | 4.0336 |
49 | 127.32 | 6.4974 | 127.32 | 6.4979 |
50 | 56.63 | 3.5524 | 56.63 | 3.5543 |
51 | 37.55 | -1.4898 | 37.55 | -1.4873 |
52 | 235.38 | -6.8885 | 235.49 | -6.7788 |
53 | 85.58 | -2.1544 | 85.58 | -2.1536 |
54 | 177.50 | -6.4057 | 177.53 | -6.3819 |
55 | 103.45 | -4.0542 | 103.45 | -4.0531 |
56 | 126.15 | -0.3225 | 126.15 | -0.3214 |
57 | 64.85 | -0.5992 | 64.85 | -0.5963 |
58 | 61.33 | -1.4672 | 61.34 | -1.4636 |
59 | 99.99 | -17.5955 | 100.00 | -17.5925 |
60 | 97.13 | -7.1187 | 97.14 | -7.1139 |
61 | 53.36 | -6.3931 | 53.37 | -6.3804 |
62 | 0.84 | -1.8316 | 1.04 | -1.6306 |
63 | 51.86 | -15.5981 | 51.86 | -15.5968 |
64 | 79.39 | -5.5981 | 79.39 | -5.5975 |
65 | 279.49 | -1.8048 | 279.59 | -1.6954 |
66 | 79.03 | -26.2116 | 79.03 | -26.2110 |
67 | 181.20 | -1.3213 | 181.20 | -1.3207 |
68 | 84.76 | 1.6574 | 84.76 | 1.6575 |
69 | 182.54 | -0.0451 | 182.55 | -0.0397 |
70 | 309.93 | -3.4855 | 310.00 | -3.4201 |
71 | 156.33 | -2.3169 | 156.40 | -2.2543 |
72 | 68.90 | -4.6687 | 68.90 | -4.6658 |
73 | 209.65 | -3.5188 | 209.82 | -3.3509 |
74 | 159.83 | -3.9462 | 159.84 | -3.9432 |
75 | 116.62 | -6.0010 | 116.64 | -5.9835 |
76 | 70.88 | -3.0360 | 70.88 | -3.0350 |
77 | 317.49 | -7.4567 | 317.95 | -7.0031 |
78 | 184.73 | -8.3190 | 184.73 | -8.3173 |
79 | 141.62 | -1.0915 | 141.62 | -1.0890 |
80 | 160.32 | -11.9039 | 160.32 | -11.9020 |
81 | 109.84 | 4.0189 | 109.84 | 4.0198 |
82 | 136.47 | 3.7514 | 136.47 | 3.7523 |
83 | 311.19 | 2.0879 | 311.33 | 2.2319 |
84 | 355.56 | -4.3677 | 355.65 | -4.2773 |
85 | 445.73 | -0.3538 | 445.95 | -0.1298 |
86 | 559.57 | -4.5323 | 559.95 | -4.1532 |
87 | 436.41 | -3.0259 | 436.62 | -2.8206 |
88 | 280.90 | 1.4794 | 280.99 | 1.5667 |
89 | 372.31 | -2.3457 | 372.50 | -2.1632 |
90 | 392.76 | 2.6197 | 392.84 | 2.7043 |
91 | 204.47 | -1.4205 | 204.51 | -1.3801 |
92 | 234.30 | 6.4248 | 234.36 | 6.4820 |
93 | 273.56 | 2.7078 | 273.67 | 2.8175 |
94 | 139.14 | -8.2854 | 139.20 | -8.2349 |
95 | 178.12 | 2.5939 | 178.16 | 2.6338 |
96 | 265.17 | -3.9210 | 265.33 | -3.7613 |
97 | 94.84 | 1.0585 | 94.93 | 1.1484 |
98 | 161.76 | -4.4678 | 161.83 | -4.3989 |
99 | 158.52 | -6.6068 | 158.68 | -6.4490 |
MD | -4.04 | -3.88 | ||
MAD | 5.21 | 5.13 | ||
RMSD | 8.55 | 8.45 |