Density functional: M062X
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) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | H2O2 | H2O | -1 | 2 | 5.01 | 0.13 | 0.15 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | 1.04 | 1.10 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | 0.95 | 1.11 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 0.95 | 1.27 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | 2.61 | 3.04 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | 2.28 | 2.67 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | 1.37 | 1.79 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 1.26 | 1.69 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | 2.53 | 3.41 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | 2.54 | 3.42 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | 1.56 | 5.56 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | 6.26 | 9.98 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | 3.63 | 7.85 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | 3.48 | 7.80 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 2.30 | 2.32 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 2.53 | 2.61 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 2.10 | 2.29 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 2.52 | 3.30 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 2.84 | 3.42 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 2.95 | 2.96 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 3.28 | 3.34 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 3.31 | 3.47 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | 3.99 | 4.21 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 5.09 | 5.25 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | 5.81 | 6.12 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 5.76 | 6.29 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -3.33 | -3.42 | ||
MD | 2.58 | 3.44 | |||||||
MAD | 2.83 | 3.70 | |||||||
RMSD | 3.21 | 4.34 |