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. J. Chem. Theory Comput. 2011, 7, 291-309.
XYG3 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 615.07 | 8.0529 |
2 | 411.86 | 0.8900 |
3 | 469.42 | -1.5542 |
4 | 717.75 | 4.6700 |
5 | 346.02 | 2.2740 |
6 | 508.44 | 6.3970 |
7 | 486.02 | 3.7377 |
8 | 478.19 | 3.5572 |
9 | 585.80 | 3.5020 |
10 | 254.93 | -3.8490 |
11 | 226.93 | 2.0673 |
12 | 296.27 | -0.2562 |
13 | 440.10 | 1.8183 |
14 | 129.32 | -5.3985 |
15 | 142.58 | -9.7901 |
16 | 424.65 | -6.3229 |
17 | 539.70 | 3.8065 |
18 | 295.32 | 4.7428 |
19 | 257.79 | -2.8264 |
20 | 341.15 | -5.7884 |
21 | 337.63 | 1.8771 |
22 | 283.93 | 3.1461 |
23 | 207.37 | -1.4087 |
24 | 167.27 | -1.0876 |
25 | 235.59 | 1.2434 |
26 | 227.22 | 1.9529 |
27 | 174.72 | -2.6383 |
28 | 311.21 | -1.4438 |
29 | 287.19 | 1.7448 |
30 | 126.17 | -1.9487 |
31 | 118.66 | -7.7301 |
32 | 95.42 | -6.0449 |
33 | 108.60 | -0.8860 |
34 | 106.25 | -0.9554 |
35 | 139.35 | -2.2879 |
36 | 231.02 | -1.9492 |
37 | 84.25 | 0.0268 |
38 | 192.04 | 1.2961 |
39 | 310.60 | 2.7293 |
40 | 423.27 | 2.8464 |
41 | 266.63 | 0.4681 |
42 | 408.56 | 3.0355 |
43 | 299.52 | 1.5043 |
44 | 151.90 | 4.8812 |
45 | 230.15 | 1.6654 |
46 | 259.09 | -0.6383 |
47 | 184.97 | 3.6218 |
48 | 152.58 | -0.1737 |
49 | 119.42 | -1.4026 |
50 | 49.35 | -3.7337 |
51 | 31.18 | -7.8576 |
52 | 244.11 | 1.8354 |
53 | 87.74 | 0.0069 |
54 | 183.30 | -0.6105 |
55 | 106.60 | -0.8955 |
56 | 126.28 | -0.1895 |
57 | 63.06 | -2.3872 |
58 | 58.40 | -4.4046 |
59 | 120.77 | 3.1773 |
60 | 103.82 | -0.4273 |
61 | 55.49 | -4.2565 |
62 | 1.48 | -1.1895 |
63 | 61.26 | -6.1977 |
64 | 84.65 | -0.3425 |
65 | 286.25 | 4.9644 |
66 | 116.63 | 11.3937 |
67 | 181.78 | -0.7439 |
68 | 84.26 | 1.1643 |
69 | 184.10 | 1.5082 |
70 | 316.21 | 2.7922 |
71 | 152.16 | -6.4895 |
72 | 73.37 | -0.1977 |
73 | 214.93 | 1.7555 |
74 | 162.14 | -1.6390 |
75 | 121.80 | -0.8209 |
76 | 74.32 | 0.4006 |
77 | 327.72 | 2.7657 |
78 | 194.22 | 1.1681 |
79 | 141.92 | -0.7929 |
80 | 173.00 | 0.7784 |
81 | 108.26 | 2.4425 |
82 | 131.99 | -0.7286 |
83 | 308.21 | -0.8877 |
84 | 360.82 | 0.8871 |
85 | 448.57 | 2.4882 |
86 | 567.09 | 2.9947 |
87 | 441.47 | 2.0348 |
88 | 280.34 | 0.9164 |
89 | 374.66 | -0.0015 |
90 | 390.34 | 0.2026 |
91 | 202.77 | -3.1214 |
92 | 228.97 | 1.0864 |
93 | 274.55 | 3.6983 |
94 | 146.02 | -1.4137 |
95 | 171.91 | -3.6173 |
96 | 263.24 | -5.8465 |
97 | 83.34 | -10.4400 |
98 | 162.14 | -4.0902 |
99 | 163.98 | -1.1528 |
MD | -0.13 | |
MAD | 2.72 | |
RMSD | 3.60 |