Density functional: PBEhPBE
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 | 0.30 | 0.80 | 0.60 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | 0.96 | 2.57 | 1.90 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | 2.60 | 4.90 | 4.18 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 3.69 | 6.59 | 5.72 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | 1.83 | 7.60 | 5.51 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | 2.42 | 7.67 | 5.95 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | 3.74 | 8.06 | 6.71 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 4.49 | 7.95 | 6.86 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | 4.09 | 12.24 | 9.88 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | 4.15 | 12.31 | 9.94 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | 16.05 | 36.91 | 31.27 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | 4.70 | 31.81 | 23.95 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | 6.66 | 33.04 | 25.44 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | 8.72 | 34.36 | 27.15 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 3.26 | 3.75 | 3.67 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 3.74 | 4.80 | 4.58 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 3.75 | 5.47 | 5.08 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 4.97 | 10.94 | 9.20 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 5.85 | 10.14 | 8.96 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 2.64 | 3.01 | 2.93 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 2.97 | 3.84 | 3.64 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 3.21 | 4.94 | 4.51 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | 1.47 | 5.34 | 3.86 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 2.39 | 6.64 | 5.09 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | 1.49 | 7.87 | 5.26 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 2.29 | 9.81 | 7.15 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -11.49 | -9.62 | -10.85 | ||
MD | 3.37 | 10.14 | 8.08 | |||||||
MAD | 4.22 | 10.85 | 8.88 | |||||||
RMSD | 5.34 | 14.82 | 11.94 |