Density functional: PKZB
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) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | H2O2 | H2O | -1 | 2 | 5.01 | -2.69 | -0.57 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -8.05 | -0.14 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -13.62 | -0.11 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -17.84 | -0.60 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -23.68 | -0.91 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -23.50 | -0.27 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -23.10 | -0.80 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -21.78 | -1.04 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -37.55 | -0.89 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -37.50 | -0.86 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -103.12 | -6.14 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -110.97 | -4.95 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -111.39 | -6.24 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -111.22 | -5.46 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | -3.20 | 0.06 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | -7.85 | -0.02 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -11.96 | 0.40 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -28.37 | -0.22 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -24.29 | -1.19 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | -3.89 | -0.11 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -8.66 | 0.01 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -12.76 | 0.39 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -17.36 | 0.91 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -19.93 | 0.16 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -25.41 | 0.72 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -31.47 | 0.48 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -1.94 | -8.21 | ||
MD | -31.23 | -1.32 | |||||||
MAD | 31.23 | 1.55 | |||||||
RMSD | 46.12 | 2.77 |