Density functional: mPW1LYP
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 | 0.21 | 0.86 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | 0.25 | 2.38 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | 0.84 | 3.79 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 1.52 | 5.06 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -0.55 | 6.75 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -0.14 | 6.52 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | 1.07 | 6.45 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 2.02 | 6.24 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -0.24 | 9.69 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -0.29 | 9.65 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | 3.34 | 27.19 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -6.12 | 26.33 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -4.43 | 26.64 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -3.02 | 26.82 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.70 | 2.35 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 2.23 | 3.57 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 2.31 | 4.43 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 1.77 | 8.86 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 2.86 | 8.03 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.77 | 1.28 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.90 | 2.02 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.75 | 2.90 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -0.88 | 4.14 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -0.86 | 4.77 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -2.24 | 6.12 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -2.39 | 7.18 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -4.14 | -1.47 | ||
MD | -0.10 | 8.09 | |||||||
MAD | 1.77 | 8.20 | |||||||
RMSD | 2.29 | 11.53 |