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.
B2PLYP | B2PLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 608.88 | 1.8553 | 609.57 | 2.5458 |
2 | 411.83 | 0.8560 | 412.18 | 1.2108 |
3 | 470.31 | -0.6551 | 470.56 | -0.4075 |
4 | 711.65 | -1.4268 | 712.27 | -0.8057 |
5 | 346.04 | 2.2934 | 346.11 | 2.3627 |
6 | 509.02 | 6.9773 | 509.25 | 7.2115 |
7 | 484.85 | 2.5714 | 485.14 | 2.8573 |
8 | 476.71 | 2.0800 | 476.99 | 2.3591 |
9 | 582.71 | 0.4141 | 583.16 | 0.8618 |
10 | 257.31 | -1.4698 | 257.35 | -1.4271 |
11 | 229.44 | 4.5823 | 229.46 | 4.5979 |
12 | 298.44 | 1.9130 | 298.51 | 1.9807 |
13 | 440.41 | 2.1285 | 440.70 | 2.4208 |
14 | 126.93 | -7.7904 | 127.04 | -7.6765 |
15 | 150.72 | -1.6476 | 150.95 | -1.4161 |
16 | 423.87 | -7.1022 | 424.14 | -6.8250 |
17 | 530.18 | -5.7063 | 531.22 | -4.6691 |
18 | 287.30 | -3.2797 | 287.34 | -3.2442 |
19 | 258.05 | -2.5654 | 258.16 | -2.4631 |
20 | 342.15 | -4.7897 | 342.45 | -4.4850 |
21 | 337.89 | 2.1439 | 338.00 | 2.2477 |
22 | 282.04 | 1.2644 | 282.21 | 1.4316 |
23 | 205.98 | -2.7987 | 206.13 | -2.6484 |
24 | 164.50 | -3.8604 | 164.74 | -3.6205 |
25 | 230.05 | -4.3007 | 230.62 | -3.7306 |
26 | 225.93 | 0.6558 | 226.27 | 1.0016 |
27 | 174.07 | -3.2931 | 174.20 | -3.1628 |
28 | 304.30 | -8.3499 | 305.35 | -7.3006 |
29 | 287.22 | 1.7728 | 287.43 | 1.9822 |
30 | 128.69 | 0.5666 | 128.80 | 0.6795 |
31 | 123.07 | -3.3218 | 123.31 | -3.0843 |
32 | 98.24 | -3.2239 | 98.37 | -3.0932 |
33 | 107.92 | -1.5739 | 107.92 | -1.5739 |
34 | 106.96 | -0.2526 | 106.96 | -0.2524 |
35 | 139.82 | -1.8156 | 139.82 | -1.8154 |
36 | 230.98 | -1.9852 | 230.99 | -1.9824 |
37 | 83.89 | -0.3289 | 83.89 | -0.3287 |
38 | 191.11 | 0.3694 | 191.13 | 0.3910 |
39 | 308.55 | 0.6807 | 308.59 | 0.7219 |
40 | 419.92 | -0.5036 | 419.97 | -0.4478 |
41 | 264.65 | -1.5147 | 264.70 | -1.4565 |
42 | 405.97 | 0.4520 | 406.08 | 0.5623 |
43 | 298.82 | 0.8009 | 298.83 | 0.8144 |
44 | 135.52 | -11.5021 | 135.52 | -11.5019 |
45 | 231.16 | 2.6789 | 231.16 | 2.6791 |
46 | 259.06 | -0.6712 | 259.06 | -0.6710 |
47 | 181.67 | 0.3244 | 181.67 | 0.3246 |
48 | 155.27 | 2.5169 | 155.27 | 2.5173 |
49 | 123.42 | 2.5971 | 123.42 | 2.5974 |
50 | 52.84 | -0.2433 | 52.84 | -0.2418 |
51 | 36.05 | -2.9862 | 36.06 | -2.9842 |
52 | 241.58 | -0.6864 | 241.67 | -0.5996 |
53 | 87.19 | -0.5378 | 87.19 | -0.5371 |
54 | 181.53 | -2.3769 | 181.55 | -2.3580 |
55 | 105.64 | -1.8556 | 105.65 | -1.8547 |
56 | 127.68 | 1.2072 | 127.68 | 1.2080 |
57 | 64.53 | -0.9194 | 64.53 | -0.9171 |
58 | 60.92 | -1.8848 | 60.92 | -1.8820 |
59 | 117.40 | -0.1886 | 117.40 | -0.1862 |
60 | 103.85 | -0.4030 | 103.85 | -0.3992 |
61 | 56.27 | -3.4751 | 56.29 | -3.4650 |
62 | 2.48 | -0.1867 | 2.64 | -0.0270 |
63 | 62.32 | -5.1383 | 62.32 | -5.1373 |
64 | 83.36 | -1.6322 | 83.36 | -1.6316 |
65 | 283.64 | 2.3534 | 283.73 | 2.4399 |
66 | 103.89 | -1.3481 | 103.89 | -1.3476 |
67 | 182.16 | -0.3608 | 182.16 | -0.3603 |
68 | 85.20 | 2.0974 | 85.20 | 2.0975 |
69 | 184.63 | 2.0389 | 184.63 | 2.0431 |
70 | 315.57 | 2.1526 | 315.62 | 2.2044 |
71 | 156.25 | -2.4006 | 156.30 | -2.3509 |
72 | 72.26 | -1.3123 | 72.26 | -1.3100 |
73 | 211.50 | -1.6673 | 211.63 | -1.5413 |
74 | 161.82 | -1.9643 | 161.82 | -1.9620 |
75 | 119.94 | -2.6778 | 119.96 | -2.6639 |
76 | 73.51 | -0.4080 | 73.51 | -0.4072 |
77 | 322.56 | -2.3937 | 322.91 | -2.0373 |
78 | 192.28 | -0.7682 | 192.28 | -0.7669 |
79 | 142.43 | -0.2785 | 142.43 | -0.2765 |
80 | 170.12 | -2.0958 | 170.13 | -2.0944 |
81 | 74.32 | -31.5040 | 74.32 | -31.5033 |
82 | 133.71 | 0.9936 | 133.71 | 0.9943 |
83 | 310.90 | 1.7962 | 311.01 | 1.9081 |
84 | 359.35 | -0.5771 | 359.42 | -0.5055 |
85 | 446.51 | 0.4302 | 446.68 | 0.6007 |
86 | 563.60 | -0.4998 | 563.89 | -0.2105 |
87 | 440.73 | 1.2907 | 440.89 | 1.4499 |
88 | 281.41 | 1.9868 | 281.48 | 2.0561 |
89 | 374.60 | -0.0552 | 374.75 | 0.0894 |
90 | 392.46 | 2.3156 | 392.52 | 2.3826 |
91 | 205.63 | -0.2625 | 205.66 | -0.2304 |
92 | 233.74 | 5.8551 | 233.78 | 5.9004 |
93 | 278.35 | 7.4999 | 278.44 | 7.5869 |
94 | 146.76 | -0.6724 | 146.80 | -0.6324 |
95 | 175.36 | -0.1711 | 175.39 | -0.1395 |
96 | 266.36 | -2.7260 | 266.49 | -2.5998 |
97 | 91.28 | -2.5014 | 91.35 | -2.4301 |
98 | 163.60 | -2.6267 | 163.66 | -2.5721 |
99 | 163.10 | -2.0313 | 163.22 | -1.9062 |
MD | -0.96 | -0.84 | ||
MAD | 2.47 | 2.44 | ||
RMSD | 4.33 | 4.29 |