Density functional: LC-ωhPBE
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 | -0.50 | 0.04 | -0.13 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.53 | 0.21 | -0.31 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -1.88 | 0.74 | 0.13 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -2.12 | 1.19 | 0.43 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -5.36 | 1.13 | -0.70 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -4.92 | 1.01 | -0.45 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -3.71 | 1.19 | 0.03 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -2.34 | 1.53 | 0.63 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -7.76 | 1.65 | -0.52 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -7.72 | 1.68 | -0.49 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -18.08 | 5.75 | 0.47 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -27.59 | 3.51 | -3.77 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -26.30 | 3.76 | -3.22 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -24.76 | 4.48 | -2.16 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.58 | 2.14 | 2.13 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 1.27 | 2.49 | 2.36 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 0.51 | 2.49 | 2.18 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -4.05 | 2.78 | 1.21 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -1.49 | 3.41 | 2.39 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 1.17 | 1.56 | 1.55 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.72 | 1.67 | 1.58 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.04 | 2.01 | 1.68 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.97 | 2.22 | 1.09 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.34 | 2.33 | 1.15 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -4.30 | 2.62 | 0.56 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -5.68 | 2.72 | 0.50 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -6.07 | -4.02 | -5.23 | ||
MD | -5.75 | 1.94 | 0.11 | |||||||
MAD | 6.14 | 2.23 | 1.37 | |||||||
RMSD | 10.03 | 2.58 | 1.84 |