Density functional: PBE
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 | 0.17 | 0.60 | 0.58 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | 0.47 | 1.82 | 1.80 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | 1.82 | 4.09 | 3.99 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 2.67 | 5.46 | 5.39 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | 0.60 | 6.21 | 5.58 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | 1.14 | 6.48 | 5.92 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | 2.46 | 6.73 | 6.46 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 3.24 | 6.44 | 6.42 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | 2.15 | 10.67 | 9.84 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | 2.15 | 10.66 | 9.84 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | 10.69 | 31.32 | 30.19 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -0.91 | 27.46 | 24.25 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | 1.08 | 28.18 | 25.40 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | 3.00 | 29.20 | 26.79 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 3.22 | 3.75 | 3.82 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 3.40 | 4.51 | 4.58 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 3.15 | 4.91 | 4.95 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 3.60 | 9.54 | 9.17 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 4.76 | 9.00 | 8.88 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 2.95 | 3.27 | 3.38 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 3.06 | 3.86 | 4.00 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 3.12 | 4.85 | 4.88 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | 1.02 | 4.71 | 4.33 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 1.93 | 6.16 | 5.70 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | 0.57 | 6.51 | 5.83 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 1.10 | 8.56 | 7.74 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -11.93 | -10.22 | -11.03 | ||
MD | 1.88 | 8.69 | 8.10 | |||||||
MAD | 2.83 | 9.45 | 8.92 | |||||||
RMSD | 3.88 | 12.75 | 11.86 |