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.
revPBE38 | revPBE38-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 598.32 | -8.7036 | 599.59 | -7.4301 |
2 | 393.19 | -17.7791 | 393.79 | -17.1830 |
3 | 446.63 | -24.3360 | 447.05 | -23.9239 |
4 | 698.83 | -14.2511 | 700.15 | -12.9311 |
5 | 333.88 | -9.8678 | 334.00 | -9.7462 |
6 | 474.03 | -28.0091 | 474.46 | -27.5793 |
7 | 471.30 | -10.9800 | 471.89 | -10.3886 |
8 | 464.88 | -9.7501 | 465.43 | -9.2018 |
9 | 566.13 | -16.1692 | 567.06 | -15.2436 |
10 | 240.87 | -17.9072 | 240.94 | -17.8372 |
11 | 212.27 | -12.5891 | 212.30 | -12.5621 |
12 | 278.53 | -17.9985 | 278.69 | -17.8449 |
13 | 420.61 | -17.6703 | 421.21 | -17.0656 |
14 | 107.13 | -27.5878 | 107.32 | -27.4015 |
15 | 110.87 | -41.5036 | 111.30 | -41.0725 |
16 | 395.49 | -35.4809 | 396.10 | -34.8651 |
17 | 519.01 | -16.8806 | 520.92 | -14.9694 |
18 | 275.67 | -14.9076 | 275.72 | -14.8573 |
19 | 230.33 | -30.2867 | 230.50 | -30.1170 |
20 | 308.49 | -38.4469 | 309.00 | -37.9412 |
21 | 318.73 | -17.0214 | 318.89 | -16.8623 |
22 | 266.96 | -13.8165 | 267.20 | -13.5777 |
23 | 184.40 | -24.3756 | 184.64 | -24.1429 |
24 | 149.95 | -18.4091 | 150.30 | -18.0637 |
25 | 205.82 | -28.5344 | 206.63 | -27.7182 |
26 | 221.27 | -4.0024 | 221.84 | -3.4261 |
27 | 166.86 | -10.4970 | 167.05 | -10.3087 |
28 | 297.75 | -14.8952 | 299.49 | -13.1588 |
29 | 269.20 | -16.2461 | 269.53 | -15.9249 |
30 | 106.02 | -22.1032 | 106.21 | -21.9149 |
31 | 106.87 | -19.5166 | 107.25 | -19.1444 |
32 | 82.85 | -18.6078 | 83.04 | -18.4186 |
33 | 104.06 | -5.4343 | 104.06 | -5.4343 |
34 | 101.54 | -5.6747 | 101.54 | -5.6743 |
35 | 131.77 | -9.8748 | 131.77 | -9.8745 |
36 | 219.19 | -13.7815 | 219.19 | -13.7763 |
37 | 81.14 | -3.0773 | 81.14 | -3.0770 |
38 | 191.01 | 0.2651 | 191.05 | 0.3054 |
39 | 303.97 | -3.8980 | 304.05 | -3.8215 |
40 | 411.53 | -8.8861 | 411.64 | -8.7826 |
41 | 255.23 | -10.9286 | 255.33 | -10.8309 |
42 | 391.17 | -14.3481 | 391.37 | -14.1506 |
43 | 286.77 | -11.2466 | 286.80 | -11.2216 |
44 | 104.18 | -42.8449 | 104.18 | -42.8446 |
45 | 210.23 | -18.2455 | 210.23 | -18.2453 |
46 | 243.05 | -16.6798 | 243.05 | -16.6794 |
47 | 164.51 | -16.8393 | 164.51 | -16.8390 |
48 | 138.58 | -14.1737 | 138.58 | -14.1732 |
49 | 109.04 | -11.7802 | 109.04 | -11.7796 |
50 | 41.24 | -11.8418 | 41.24 | -11.8393 |
51 | 21.60 | -17.4415 | 21.60 | -17.4382 |
52 | 233.95 | -8.3222 | 234.11 | -8.1600 |
53 | 84.98 | -2.7511 | 84.98 | -2.7500 |
54 | 176.39 | -7.5198 | 176.43 | -7.4850 |
55 | 102.73 | -4.7736 | 102.73 | -4.7722 |
56 | 115.43 | -11.0387 | 115.43 | -11.0374 |
57 | 56.55 | -8.9033 | 56.55 | -8.8998 |
58 | 51.66 | -11.1438 | 51.66 | -11.1394 |
59 | 102.90 | -14.6882 | 102.91 | -14.6848 |
60 | 98.60 | -5.6471 | 98.61 | -5.6417 |
61 | 52.58 | -7.1704 | 52.59 | -7.1558 |
62 | 4.03 | 1.3623 | 4.26 | 1.5860 |
63 | 68.58 | 1.1226 | 68.58 | 1.1241 |
64 | 79.54 | -5.4477 | 79.54 | -5.4468 |
65 | 276.94 | -4.3542 | 277.10 | -4.1924 |
66 | 72.23 | -33.0102 | 72.23 | -33.0094 |
67 | 171.74 | -10.7842 | 171.74 | -10.7834 |
68 | 82.34 | -0.7623 | 82.34 | -0.7621 |
69 | 177.42 | -5.1656 | 177.43 | -5.1577 |
70 | 296.67 | -16.7531 | 296.76 | -16.6630 |
71 | 138.60 | -20.0458 | 138.68 | -19.9658 |
72 | 68.39 | -5.1844 | 68.39 | -5.1810 |
73 | 205.19 | -7.9837 | 205.52 | -7.6549 |
74 | 149.71 | -14.0657 | 149.72 | -14.0625 |
75 | 115.30 | -7.3190 | 115.32 | -7.3009 |
76 | 70.69 | -3.2277 | 70.69 | -3.2265 |
77 | 314.11 | -10.8395 | 314.85 | -10.1018 |
78 | 171.49 | -21.5603 | 171.49 | -21.5584 |
79 | 131.66 | -11.0473 | 131.67 | -11.0444 |
80 | 157.96 | -14.2614 | 157.96 | -14.2593 |
81 | 101.81 | -4.0078 | 101.81 | -4.0068 |
82 | 125.54 | -7.1752 | 125.55 | -7.1740 |
83 | 291.91 | -17.1941 | 292.14 | -16.9630 |
84 | 348.24 | -11.6927 | 348.36 | -11.5702 |
85 | 437.74 | -8.3435 | 438.09 | -7.9950 |
86 | 550.58 | -13.5187 | 551.18 | -12.9240 |
87 | 423.98 | -15.4637 | 424.30 | -15.1439 |
88 | 266.65 | -12.7715 | 266.76 | -12.6584 |
89 | 358.10 | -16.5573 | 358.34 | -16.3180 |
90 | 368.79 | -21.3455 | 368.90 | -21.2356 |
91 | 185.83 | -20.0614 | 185.88 | -20.0092 |
92 | 205.55 | -22.3285 | 205.63 | -22.2544 |
93 | 247.71 | -23.1442 | 247.85 | -23.0044 |
94 | 105.94 | -41.4932 | 106.00 | -41.4278 |
95 | 160.01 | -15.5248 | 160.06 | -15.4733 |
96 | 245.55 | -23.5380 | 245.78 | -23.3092 |
97 | 67.44 | -26.3448 | 67.55 | -26.2271 |
98 | 151.06 | -15.1708 | 151.14 | -15.0862 |
99 | 158.28 | -6.8530 | 158.48 | -6.6541 |
MD | -14.64 | -14.42 | ||
MAD | 14.70 | 14.48 | ||
RMSD | 17.29 | 17.08 |