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.
OPBE | OPBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 602.64 | -4.3828 | 608.33 | 1.3127 |
2 | 406.18 | -4.7900 | 408.26 | -2.7120 |
3 | 465.37 | -5.5975 | 467.24 | -3.7320 |
4 | 713.80 | 0.7177 | 718.48 | 5.3972 |
5 | 347.61 | 3.8553 | 348.58 | 4.8273 |
6 | 509.93 | 7.8906 | 511.69 | 9.6529 |
7 | 485.82 | 3.5428 | 488.25 | 5.9697 |
8 | 477.27 | 2.6404 | 479.93 | 5.2984 |
9 | 581.47 | -0.8299 | 585.03 | 2.7289 |
10 | 268.15 | 9.3736 | 268.64 | 9.8633 |
11 | 230.12 | 5.2583 | 230.36 | 5.4970 |
12 | 298.05 | 1.5191 | 298.59 | 2.0591 |
13 | 437.36 | -0.9168 | 439.76 | 1.4755 |
14 | 161.66 | 26.9413 | 162.51 | 27.7885 |
15 | 186.42 | 34.0452 | 188.07 | 35.6968 |
16 | 412.31 | -18.6601 | 413.40 | -17.5674 |
17 | 519.00 | -16.8938 | 523.75 | -12.1430 |
18 | 307.05 | 16.4710 | 307.45 | 16.8720 |
19 | 270.34 | 9.7164 | 271.06 | 10.4406 |
20 | 364.66 | 17.7157 | 366.80 | 19.8617 |
21 | 351.40 | 15.6546 | 352.26 | 16.5074 |
22 | 296.25 | 15.4720 | 297.50 | 16.7164 |
23 | 221.76 | 12.9803 | 222.73 | 13.9475 |
24 | 181.91 | 13.5510 | 183.36 | 15.0037 |
25 | 252.24 | 17.8875 | 256.19 | 21.8431 |
26 | 223.54 | -1.7297 | 224.81 | -0.4575 |
27 | 191.23 | 13.8749 | 192.41 | 15.0468 |
28 | 303.34 | -9.3134 | 307.21 | -5.4368 |
29 | 294.03 | 8.5790 | 295.34 | 9.8865 |
30 | 154.40 | 26.2809 | 155.15 | 27.0288 |
31 | 148.76 | 22.3696 | 150.15 | 23.7586 |
32 | 109.98 | 8.5158 | 111.15 | 9.6946 |
33 | 106.97 | -2.5163 | 106.97 | -2.5161 |
34 | 106.83 | -0.3832 | 106.83 | -0.3803 |
35 | 142.02 | 0.3754 | 142.02 | 0.3781 |
36 | 231.82 | -1.1535 | 231.87 | -1.1024 |
37 | 82.38 | -1.8426 | 82.38 | -1.8393 |
38 | 196.06 | 5.3155 | 196.34 | 5.6030 |
39 | 309.31 | 1.4448 | 309.96 | 2.0885 |
40 | 419.82 | -0.5970 | 420.77 | 0.3458 |
41 | 271.14 | 4.9790 | 271.74 | 5.5756 |
42 | 406.91 | 1.3907 | 407.94 | 2.4225 |
43 | 295.65 | -2.3702 | 295.89 | -2.1277 |
44 | 136.77 | -10.2463 | 136.78 | -10.2438 |
45 | 225.72 | -2.7596 | 225.72 | -2.7575 |
46 | 260.97 | 1.2370 | 260.97 | 1.2406 |
47 | 185.28 | 3.9286 | 185.28 | 3.9317 |
48 | 160.21 | 7.4619 | 160.22 | 7.4665 |
49 | 139.07 | 18.2535 | 139.08 | 18.2590 |
50 | 64.56 | 11.4804 | 64.58 | 11.5021 |
51 | 46.68 | 7.6386 | 46.71 | 7.6682 |
52 | 237.43 | -4.8360 | 238.41 | -3.8569 |
53 | 87.96 | 0.2284 | 87.97 | 0.2380 |
54 | 183.25 | -0.6569 | 183.52 | -0.3851 |
55 | 108.41 | 0.9087 | 108.42 | 0.9204 |
56 | 135.94 | 9.4743 | 135.96 | 9.4856 |
57 | 76.21 | 10.7620 | 76.24 | 10.7919 |
58 | 68.34 | 5.5386 | 68.38 | 5.5764 |
59 | 113.43 | -4.1639 | 113.45 | -4.1373 |
60 | 113.48 | 9.2322 | 113.53 | 9.2752 |
61 | 63.88 | 4.1261 | 63.99 | 4.2441 |
62 | 7.45 | 4.7801 | 9.09 | 6.4222 |
63 | 75.51 | 8.0526 | 75.53 | 8.0654 |
64 | 79.93 | -5.0580 | 79.94 | -5.0504 |
65 | 275.90 | -5.3873 | 276.88 | -4.4113 |
66 | 97.72 | -7.5158 | 97.73 | -7.5091 |
67 | 180.23 | -2.2873 | 180.24 | -2.2807 |
68 | 83.72 | 0.6159 | 83.72 | 0.6179 |
69 | 181.64 | -0.9473 | 181.72 | -0.8708 |
70 | 313.06 | -0.3619 | 313.59 | 0.1734 |
71 | 164.34 | 5.6893 | 164.90 | 6.2534 |
72 | 68.23 | -5.3366 | 68.26 | -5.3087 |
73 | 203.32 | -9.8545 | 203.88 | -9.2946 |
74 | 154.77 | -9.0145 | 154.79 | -8.9895 |
75 | 117.73 | -4.8928 | 117.86 | -4.7611 |
76 | 71.10 | -2.8225 | 71.11 | -2.8118 |
77 | 313.13 | -11.8190 | 315.01 | -9.9367 |
78 | 185.70 | -7.3492 | 185.72 | -7.3339 |
79 | 138.74 | -3.9718 | 138.76 | -3.9484 |
80 | 175.06 | 2.8419 | 175.08 | 2.8594 |
81 | 110.67 | 4.8452 | 110.67 | 4.8543 |
82 | 139.75 | 7.0253 | 139.76 | 7.0358 |
83 | 301.10 | -7.9972 | 301.55 | -7.5493 |
84 | 361.91 | 1.9812 | 362.90 | 2.9712 |
85 | 452.46 | 6.3805 | 454.06 | 7.9790 |
86 | 566.00 | 1.8985 | 568.48 | 4.3809 |
87 | 440.83 | 1.3937 | 442.42 | 2.9833 |
88 | 287.78 | 8.3598 | 288.45 | 9.0250 |
89 | 379.14 | 4.4799 | 380.65 | 5.9913 |
90 | 405.39 | 15.2468 | 406.03 | 15.8864 |
91 | 211.27 | 5.3779 | 211.68 | 5.7921 |
92 | 255.10 | 27.2169 | 255.62 | 27.7423 |
93 | 291.92 | 21.0682 | 292.74 | 21.8881 |
94 | 171.42 | 23.9906 | 171.91 | 24.4761 |
95 | 186.73 | 11.2027 | 187.14 | 11.6145 |
96 | 272.67 | 3.5797 | 273.84 | 4.7462 |
97 | 110.63 | 16.8549 | 111.28 | 17.4972 |
98 | 170.12 | 3.8853 | 170.74 | 4.5145 |
99 | 172.19 | 7.0606 | 173.07 | 7.9369 |
MD | 4.17 | 5.07 | ||
MAD | 7.80 | 8.12 | ||
RMSD | 10.50 | 10.88 |