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 | -12.31 | 2.8890 | -12.19 | 3.0112 |
2 | 4.22 | 2.3231 | 4.42 | 2.5167 |
3 | 7.32 | 0.5194 | 7.46 | 0.6631 |
4 | -1.23 | -8.2291 | -0.82 | -7.8247 |
5 | -0.30 | -0.4019 | -0.07 | -0.1688 |
6 | 1.01 | -0.3923 | 1.22 | -0.1824 |
7 | -3.52 | -0.3237 | -3.31 | -0.1141 |
8 | -1.82 | -0.5249 | -1.66 | -0.3615 |
9 | -2.29 | -0.4918 | -2.14 | -0.3390 |
10 | -17.43 | 0.0691 | -17.33 | 0.1710 |
11 | -9.22 | 0.7802 | -9.11 | 0.8874 |
12 | -7.77 | 0.8275 | -7.71 | 0.8913 |
13 | -6.64 | -0.3445 | -6.53 | -0.2302 |
14 | -6.73 | -0.4322 | -6.62 | -0.3153 |
15 | -6.81 | -0.2099 | -6.67 | -0.0682 |
16 | -6.65 | -0.2522 | -6.52 | -0.1198 |
17 | -3.41 | -0.4142 | -3.21 | -0.2139 |
18 | -4.15 | -0.2549 | -4.09 | -0.1934 |
19 | -13.12 | -1.1168 | -13.01 | -1.0077 |
20 | 4.37 | -0.3288 | 4.51 | -0.1943 |
21 | -13.76 | -1.1574 | -13.60 | -0.9956 |
22 | -11.58 | -0.4829 | -11.49 | -0.3916 |
23 | -9.59 | -0.9947 | -9.45 | -0.8494 |
24 | -13.87 | -1.0678 | -13.62 | -0.8233 |
25 | -3.73 | -0.4264 | -3.56 | -0.2649 |
26 | -4.15 | -0.2549 | -3.99 | -0.0905 |
27 | -3.43 | -0.7315 | -3.29 | -0.5928 |
28 | -6.38 | -0.4806 | -6.21 | -0.3092 |
29 | -6.79 | -0.5856 | -6.57 | -0.3729 |
30 | -4.83 | -0.6301 | -4.75 | -0.5518 |
31 | 0.42 | -0.2838 | 0.45 | -0.2503 |
32 | -11.71 | -0.9130 | -11.62 | -0.8227 |
33 | -9.08 | -0.6798 | -8.99 | -0.5872 |
34 | 2.18 | -0.5164 | 2.28 | -0.4226 |
35 | -10.31 | -0.9078 | -10.23 | -0.8339 |
36 | -0.37 | -0.3702 | -0.19 | -0.1901 |
37 | -3.51 | -0.6101 | -3.33 | -0.4295 |
38 | -23.92 | -1.4241 | -23.75 | -1.2503 |
39 | -26.50 | -2.3988 | -26.28 | -2.1798 |
40 | -28.06 | -2.6629 | -27.82 | -2.4247 |
41 | -12.79 | 0.3072 | -12.72 | 0.3764 |
42 | -7.69 | -1.2902 | -7.17 | -0.7739 |
43 | -2.63 | -0.3327 | -2.36 | -0.0617 |
MD | -0.59 | -0.43 | ||
MAD | 0.94 | 0.82 | ||
RMSD | 1.61 | 1.52 |