Density functional: mPWLYP
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 | 0.15 | 0.70 | 0.60 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | 0.13 | 1.84 | 1.56 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | 1.09 | 3.83 | 3.45 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 1.74 | 5.10 | 4.72 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -0.81 | 5.97 | 4.68 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -0.24 | 6.13 | 5.03 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | 1.25 | 6.36 | 5.63 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 2.20 | 6.08 | 5.66 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -0.09 | 9.98 | 8.43 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -0.16 | 9.91 | 8.36 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | 4.77 | 29.15 | 26.41 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -7.30 | 26.05 | 20.68 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -5.33 | 26.53 | 21.72 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -3.32 | 27.50 | 23.16 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 2.25 | 2.87 | 2.88 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 2.39 | 3.71 | 3.67 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 2.14 | 4.23 | 4.09 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 1.75 | 8.81 | 7.91 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 2.90 | 7.96 | 7.43 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.98 | 1.37 | 1.42 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.67 | 1.64 | 1.67 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.29 | 2.35 | 2.20 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.32 | 2.13 | 1.28 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.90 | 3.19 | 2.22 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -3.77 | 3.47 | 1.96 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -3.81 | 5.14 | 3.48 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -8.77 | -6.62 | -7.74 | ||
MD | -0.49 | 7.61 | 6.39 | |||||||
MAD | 2.31 | 8.10 | 6.97 | |||||||
RMSD | 3.16 | 11.66 | 9.95 |