Density functional: MPWKCIS1K
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 | -0.42 | 0.21 | 0.02 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.75 | 0.31 | -0.31 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -2.13 | 0.83 | 0.21 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -2.37 | 1.34 | 0.57 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -6.10 | 1.31 | -0.73 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -5.57 | 1.17 | -0.41 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -4.09 | 1.43 | 0.22 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -2.65 | 1.73 | 0.79 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -8.66 | 1.81 | -0.37 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -8.61 | 1.88 | -0.32 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -19.12 | 7.24 | 1.90 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -30.53 | 4.07 | -3.45 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -28.72 | 4.76 | -2.53 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -27.10 | 5.41 | -1.48 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.15 | 1.79 | 1.79 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 0.88 | 2.25 | 2.16 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 0.28 | 2.47 | 2.22 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -4.35 | 3.28 | 1.67 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -1.77 | 3.70 | 2.68 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.70 | 1.17 | 1.16 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.28 | 1.39 | 1.31 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -0.39 | 1.83 | 1.53 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.78 | 2.15 | 0.78 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -3.38 | 2.07 | 0.68 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -5.75 | 2.39 | -0.10 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -7.08 | 2.56 | 0.05 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -3.84 | -1.41 | -2.90 | ||
MD | -6.44 | 2.19 | 0.26 | |||||||
MAD | 6.68 | 2.29 | 1.20 | |||||||
RMSD | 10.98 | 2.77 | 1.54 |