Density functional: ωB97X-D3
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. | D3(0) | ||||
---|---|---|---|---|---|---|---|---|
1 | H2O2 | H2O | -1 | 2 | 5.01 | 0.07 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | 0.26 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | 0.99 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 1.31 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | 1.57 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | 1.75 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | 1.59 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 1.53 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | 2.86 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | 2.85 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | 6.83 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | 7.41 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | 6.67 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | 7.40 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.20 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 1.53 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 1.64 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 2.19 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 2.16 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.37 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.65 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 1.08 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | 1.29 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 1.71 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | 1.98 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 2.50 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -1.57 | ||
MD | 2.21 | |||||||
MAD | 2.33 | |||||||
RMSD | 3.13 |