Density functional: MN15
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 | 0.10 | 0.11 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | 0.69 | 0.70 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | 0.58 | 0.59 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 0.68 | 0.69 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | 1.70 | 1.73 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | 1.47 | 1.50 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | 0.75 | 0.78 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 0.89 | 0.92 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | 1.07 | 1.12 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | 1.16 | 1.21 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -0.64 | -0.33 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | 1.55 | 1.83 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -0.24 | 0.06 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -0.16 | 0.15 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.36 | 1.36 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 1.69 | 1.69 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 1.45 | 1.46 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 0.79 | 0.83 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 1.27 | 1.31 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.65 | 0.65 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.96 | 0.97 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.91 | 0.92 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | 2.08 | 2.10 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 2.56 | 2.58 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | 3.45 | 3.48 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 3.07 | 3.10 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -0.91 | -0.91 | ||
MD | 1.07 | 1.13 | |||||||
MAD | 1.22 | 1.23 | |||||||
RMSD | 1.46 | 1.48 |