Density functional: DSD-PBEB95
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(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | H2O2 | H2O | -1 | 2 | 5.01 | -0.33 | -0.15 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -0.94 | -0.36 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -1.83 | -0.88 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -2.00 | -0.79 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -3.57 | -1.36 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -3.28 | -1.16 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -3.02 | -1.24 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -2.38 | -0.96 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -5.78 | -2.35 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -6.04 | -2.61 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -14.35 | -5.42 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -19.35 | -8.03 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -18.49 | -7.46 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -18.36 | -7.56 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.02 | 0.28 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | -0.33 | 0.19 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -0.81 | -0.01 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -3.65 | -1.15 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -2.62 | -0.77 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | -0.45 | -0.26 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -0.95 | -0.53 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -1.55 | -0.77 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.38 | -0.93 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.85 | -1.20 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -3.82 | -1.52 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -5.02 | -2.09 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -1.07 | -0.71 | ||
MD | -4.64 | -1.84 | |||||||
MAD | 4.64 | 1.88 | |||||||
RMSD | 7.34 | 2.97 |