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.
PBEsol | PBEsol-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 630.17 | 23.1476 | 630.63 | 23.6076 |
2 | 436.59 | 25.6172 | 436.81 | 25.8360 |
3 | 505.54 | 34.5711 | 505.69 | 34.7233 |
4 | 743.59 | 30.5050 | 744.01 | 30.9266 |
5 | 372.16 | 28.4057 | 372.20 | 28.4484 |
6 | 558.93 | 56.8856 | 559.09 | 57.0520 |
7 | 516.64 | 34.3596 | 516.83 | 34.5526 |
8 | 505.99 | 31.3629 | 506.17 | 31.5426 |
9 | 614.58 | 32.2841 | 614.88 | 32.5784 |
10 | 295.02 | 36.2384 | 295.04 | 36.2645 |
11 | 256.83 | 31.9668 | 256.84 | 31.9764 |
12 | 327.84 | 31.3102 | 327.89 | 31.3554 |
13 | 473.61 | 35.3306 | 473.80 | 35.5182 |
14 | 193.39 | 58.6723 | 193.46 | 58.7423 |
15 | 232.76 | 80.3880 | 232.91 | 80.5396 |
16 | 445.48 | 14.5051 | 445.67 | 14.6960 |
17 | 540.25 | 4.3625 | 540.97 | 5.0793 |
18 | 333.98 | 43.4001 | 334.00 | 43.4218 |
19 | 301.77 | 41.1493 | 301.83 | 41.2122 |
20 | 407.56 | 60.6197 | 407.75 | 60.8071 |
21 | 378.54 | 42.7854 | 378.60 | 42.8489 |
22 | 318.46 | 37.6790 | 318.56 | 37.7809 |
23 | 247.57 | 38.7857 | 247.66 | 38.8778 |
24 | 202.32 | 33.9588 | 202.47 | 34.1053 |
25 | 284.63 | 50.2788 | 284.98 | 50.6265 |
26 | 238.59 | 13.3205 | 238.81 | 13.5373 |
27 | 208.86 | 31.4968 | 208.94 | 31.5763 |
28 | 322.28 | 9.6284 | 322.94 | 10.2853 |
29 | 321.56 | 36.1093 | 321.69 | 36.2375 |
30 | 182.04 | 53.9160 | 182.11 | 53.9855 |
31 | 176.77 | 50.3776 | 176.91 | 50.5235 |
32 | 135.62 | 34.1602 | 135.70 | 34.2399 |
33 | 106.47 | -3.0237 | 106.47 | -3.0237 |
34 | 114.17 | 6.9558 | 114.17 | 6.9559 |
35 | 148.77 | 7.1287 | 148.77 | 7.1288 |
36 | 244.83 | 11.8621 | 244.83 | 11.8638 |
37 | 86.49 | 2.2736 | 86.49 | 2.2737 |
38 | 201.04 | 10.3010 | 201.05 | 10.3144 |
39 | 319.58 | 11.7099 | 319.61 | 11.7353 |
40 | 434.06 | 13.6350 | 434.09 | 13.6694 |
41 | 288.57 | 22.4137 | 288.61 | 22.4495 |
42 | 430.12 | 24.5955 | 430.19 | 24.6749 |
43 | 312.90 | 14.8763 | 312.90 | 14.8846 |
44 | 152.08 | 5.0592 | 152.08 | 5.0594 |
45 | 249.91 | 21.4340 | 249.91 | 21.4341 |
46 | 279.45 | 19.7179 | 279.45 | 19.7181 |
47 | 204.43 | 23.0828 | 204.43 | 23.0829 |
48 | 181.00 | 28.2485 | 181.00 | 28.2487 |
49 | 155.64 | 34.8241 | 155.64 | 34.8243 |
50 | 81.36 | 28.2792 | 81.36 | 28.2802 |
51 | 62.37 | 23.3279 | 62.37 | 23.3291 |
52 | 249.19 | 6.9161 | 249.24 | 6.9698 |
53 | 92.08 | 4.3547 | 92.09 | 4.3552 |
54 | 190.88 | 6.9728 | 190.89 | 6.9845 |
55 | 111.77 | 4.2722 | 111.77 | 4.2728 |
56 | 151.31 | 24.8371 | 151.31 | 24.8376 |
57 | 90.41 | 24.9552 | 90.41 | 24.9567 |
58 | 81.36 | 18.5554 | 81.36 | 18.5571 |
59 | 129.19 | 11.6019 | 129.19 | 11.6033 |
60 | 123.67 | 19.4243 | 123.68 | 19.4266 |
61 | 73.00 | 13.2494 | 73.01 | 13.2555 |
62 | 10.92 | 8.2472 | 11.01 | 8.3445 |
63 | 81.96 | 14.4966 | 81.96 | 14.4972 |
64 | 83.24 | -1.7462 | 83.24 | -1.7458 |
65 | 285.47 | 4.1774 | 285.52 | 4.2309 |
66 | 118.15 | 12.9062 | 118.15 | 12.9065 |
67 | 195.12 | 12.6004 | 195.12 | 12.6007 |
68 | 89.85 | 6.7490 | 89.85 | 6.7491 |
69 | 193.80 | 11.2107 | 193.80 | 11.2133 |
70 | 337.13 | 23.7137 | 337.17 | 23.7456 |
71 | 186.37 | 27.7241 | 186.40 | 27.7546 |
72 | 71.20 | -2.3663 | 71.21 | -2.3649 |
73 | 209.51 | -3.6633 | 209.60 | -3.5724 |
74 | 169.13 | 5.3487 | 169.13 | 5.3501 |
75 | 126.15 | 3.5343 | 126.16 | 3.5428 |
76 | 74.33 | 0.4092 | 74.33 | 0.4097 |
77 | 324.09 | -0.8594 | 324.32 | -0.6345 |
78 | 205.59 | 12.5398 | 205.59 | 12.5406 |
79 | 153.16 | 10.4464 | 153.16 | 10.4476 |
80 | 187.92 | 15.7017 | 187.92 | 15.7026 |
81 | 126.89 | 21.0674 | 126.89 | 21.0678 |
82 | 153.72 | 21.0029 | 153.72 | 21.0034 |
83 | 326.72 | 17.6250 | 326.80 | 17.6980 |
84 | 383.56 | 23.6309 | 383.60 | 23.6749 |
85 | 475.08 | 29.0033 | 475.20 | 29.1219 |
86 | 592.44 | 28.3365 | 592.64 | 28.5360 |
87 | 469.17 | 29.7284 | 469.27 | 29.8330 |
88 | 308.51 | 29.0875 | 308.55 | 29.1300 |
89 | 402.49 | 27.8321 | 402.58 | 27.9208 |
90 | 437.28 | 47.1370 | 437.32 | 47.1782 |
91 | 235.85 | 29.9553 | 235.86 | 29.9750 |
92 | 289.74 | 61.8616 | 289.77 | 61.8894 |
93 | 328.79 | 57.9352 | 328.84 | 57.9885 |
94 | 206.67 | 59.2414 | 206.70 | 59.2659 |
95 | 209.79 | 34.2587 | 209.81 | 34.2781 |
96 | 300.84 | 31.7482 | 300.92 | 31.8264 |
97 | 141.72 | 47.9389 | 141.76 | 47.9827 |
98 | 188.85 | 22.6212 | 188.88 | 22.6546 |
99 | 185.29 | 20.1620 | 185.37 | 20.2388 |
MD | 24.35 | 24.43 | ||
MAD | 24.59 | 24.66 | ||
RMSD | 29.67 | 29.74 |