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 | -2.43 | -1.4674 | -1.69 | -0.7297 |
2 | -1.11 | 0.9236 | -1.33 | 0.7032 |
3 | -1.23 | 1.3233 | -0.80 | 1.7535 |
4 | -6.24 | -2.3570 | -6.01 | -2.1305 |
5 | -10.35 | -3.3426 | -10.40 | -3.3892 |
6 | -10.95 | -0.9920 | -10.91 | -0.9492 |
7 | -20.44 | -0.3084 | -21.05 | -0.9212 |
8 | -27.67 | -2.2976 | -27.93 | -2.5608 |
9 | -29.58 | -3.1618 | -29.58 | -3.1576 |
10 | -27.81 | -0.9619 | -28.06 | -1.2124 |
11 | -23.14 | 3.1903 | -22.67 | 3.6632 |
12 | -29.63 | -0.3997 | -29.82 | -0.5879 |
13 | -31.51 | 1.2233 | -32.19 | 0.5411 |
14 | -37.37 | -3.4605 | -37.64 | -3.7254 |
15 | -41.88 | -3.0147 | -41.91 | -3.0353 |
16 | -48.49 | -1.4070 | -48.92 | -1.8394 |
17 | -49.63 | -1.2134 | -49.76 | -1.3450 |
18 | -62.20 | -1.7252 | -62.14 | -1.6652 |
19 | -67.35 | -2.5704 | -67.39 | -2.6139 |
20 | -69.25 | -0.5284 | -69.20 | -0.4766 |
21 | -77.34 | 3.3961 | -77.28 | 3.4562 |
22 | -111.44 | -2.3805 | -111.87 | -2.8118 |
23 | -137.80 | -3.5114 | -137.80 | -3.5103 |
24 | -156.27 | -4.6998 | -157.22 | -5.6539 |
25 | -219.62 | -6.9169 | -219.60 | -6.9032 |
MD | -1.47 | -1.56 | ||
MAD | 2.27 | 2.37 | ||
RMSD | 2.72 | 2.86 |