Density functional: MPW2PLYP
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 | 0.27 | 0.54 | 0.47 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | 0.70 | 1.58 | 1.32 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | 1.26 | 2.54 | 2.31 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 2.07 | 3.70 | 3.41 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | 0.99 | 4.19 | 3.44 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | 1.27 | 4.19 | 3.62 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | 2.04 | 4.46 | 4.01 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 2.63 | 4.57 | 4.20 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | 1.93 | 6.51 | 5.78 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | 1.82 | 6.41 | 5.67 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | 8.02 | 19.98 | 18.10 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | 1.75 | 17.07 | 14.55 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | 3.14 | 18.12 | 15.61 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | 3.89 | 18.49 | 16.12 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.42 | 1.69 | 1.69 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 2.06 | 2.65 | 2.62 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 2.34 | 3.30 | 3.22 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 2.84 | 6.21 | 5.64 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 3.36 | 5.78 | 5.42 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.75 | 0.95 | 0.94 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 1.06 | 1.54 | 1.50 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 1.17 | 2.14 | 2.03 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | 0.47 | 2.60 | 2.06 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 0.58 | 2.91 | 2.39 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -0.05 | 3.46 | 2.48 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 0.20 | 4.37 | 3.44 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -3.23 | -2.23 | -2.79 | ||
MD | 1.66 | 5.47 | 4.79 | |||||||
MAD | 1.90 | 5.64 | 4.99 | |||||||
RMSD | 2.47 | 7.92 | 6.97 |