Density functional: PBE0
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 | 0.03 | 0.49 | 0.38 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -0.08 | 1.34 | 1.05 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | 0.69 | 2.99 | 2.58 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 1.23 | 4.09 | 3.62 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -1.09 | 4.59 | 3.30 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -0.63 | 4.68 | 3.58 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | 0.61 | 4.93 | 4.13 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 1.61 | 4.92 | 4.40 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -0.83 | 7.69 | 6.02 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -0.81 | 7.70 | 6.03 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | 1.80 | 22.97 | 19.45 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -8.41 | 19.92 | 14.20 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -6.72 | 20.50 | 15.23 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -5.04 | 21.37 | 16.45 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 2.44 | 2.94 | 2.94 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 2.72 | 3.81 | 3.73 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 2.57 | 4.33 | 4.13 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 1.53 | 7.57 | 6.50 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 3.11 | 7.43 | 6.76 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 2.39 | 2.70 | 2.74 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 2.62 | 3.43 | 3.42 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 2.64 | 4.37 | 4.17 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | 0.92 | 4.57 | 3.79 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 1.23 | 5.37 | 4.49 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -0.11 | 5.84 | 4.44 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -0.19 | 7.25 | 5.64 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -7.59 | -5.83 | -6.79 | ||
MD | -0.13 | 6.74 | 5.42 | |||||||
MAD | 2.21 | 7.17 | 5.92 | |||||||
RMSD | 3.13 | 9.43 | 7.53 |