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.
B2GPPLYP | B2GPPLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 313.20 | -1.7047 | 313.20 | -1.7047 |
2 | 125.94 | 2.6373 | 125.94 | 2.6373 |
3 | 207.21 | -7.6880 | 207.21 | -7.6880 |
4 | 195.63 | 5.2308 | 195.63 | 5.2308 |
5 | 261.60 | 1.9961 | 261.60 | 1.9961 |
6 | 335.04 | -0.2613 | 335.04 | -0.2613 |
7 | 316.14 | 2.3374 | 316.14 | 2.3374 |
8 | 401.76 | 0.0587 | 401.76 | 0.0587 |
9 | 120.11 | 1.6129 | 120.11 | 1.6129 |
10 | 174.09 | -2.2108 | 174.09 | -2.2108 |
11 | 135.88 | -2.1238 | 135.88 | -2.1238 |
12 | 185.22 | -2.7814 | 185.22 | -2.7814 |
13 | 239.26 | -2.6408 | 239.26 | -2.6408 |
14 | 237.86 | -1.1432 | 237.86 | -1.1432 |
15 | 297.85 | -1.2486 | 297.85 | -1.2486 |
16 | 295.04 | -1.2948 | 295.02 | -1.3202 |
17 | 233.85 | -1.8353 | 233.84 | -1.8453 |
18 | 301.44 | 0.5202 | 301.44 | 0.5202 |
19 | 290.77 | -1.8763 | 290.77 | -1.8781 |
20 | 370.01 | -1.3019 | 370.01 | -1.3020 |
21 | 253.59 | -1.7969 | 253.64 | -1.7448 |
22 | 233.12 | -0.9887 | 233.12 | -0.9887 |
23 | 226.61 | 0.2399 | 226.61 | 0.2392 |
24 | 224.56 | -3.2600 | 224.50 | -3.3196 |
25 | 238.37 | -0.9255 | 238.37 | -0.9256 |
26 | 292.99 | -1.4648 | 292.99 | -1.4650 |
27 | 261.21 | -3.3723 | 261.20 | -3.3862 |
28 | 239.65 | -4.0617 | 239.64 | -4.0738 |
29 | 323.91 | 0.9201 | 323.91 | 0.9201 |
30 | 359.68 | 0.3116 | 359.68 | 0.3116 |
31 | 280.41 | 2.6806 | 280.41 | 2.6807 |
32 | 247.23 | 4.3760 | 247.23 | 4.3760 |
33 | 216.50 | 0.7668 | 216.50 | 0.7676 |
34 | 262.65 | -2.4362 | 262.65 | -2.4337 |
35 | 289.91 | -1.7866 | 289.91 | -1.7857 |
36 | 264.25 | 3.1019 | 264.26 | 3.1021 |
MD | -0.59 | -0.60 | ||
MAD | 2.08 | 2.09 | ||
RMSD | 2.57 | 2.58 |