Density functional: rPW86PBE
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|---|
1 | H2O2 | H2O | -1 | 2 | 5.01 | 0.07 | 0.56 | 0.49 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | 0.20 | 1.73 | 1.55 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | 1.07 | 3.58 | 3.30 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 1.51 | 4.59 | 4.32 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -0.24 | 5.96 | 4.91 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | 0.23 | 6.10 | 5.17 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | 1.25 | 5.94 | 5.37 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 1.76 | 5.30 | 5.02 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | 0.53 | 9.84 | 8.50 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | 0.47 | 9.78 | 8.45 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | 4.21 | 26.72 | 24.47 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -4.63 | 26.28 | 21.54 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -3.59 | 25.93 | 21.71 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -1.72 | 26.82 | 23.04 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.90 | 2.48 | 2.50 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 1.92 | 3.14 | 3.13 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 1.64 | 3.57 | 3.48 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 1.33 | 7.84 | 7.10 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 2.02 | 6.67 | 6.27 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.99 | 1.34 | 1.41 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.89 | 1.78 | 1.84 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.71 | 2.60 | 2.51 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.23 | 2.85 | 2.16 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -0.57 | 4.10 | 3.30 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -1.64 | 4.96 | 3.76 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -1.59 | 6.63 | 5.26 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -7.24 | -5.30 | -6.28 | ||
MD | 0.01 | 7.47 | 6.46 | |||||||
MAD | 1.67 | 7.87 | 6.92 | |||||||
RMSD | 2.29 | 11.27 | 9.76 |