Density functional: BP86
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 | -0.67 | 0.16 | -0.08 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.55 | 1.13 | 0.33 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -1.20 | 2.85 | 1.89 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -1.35 | 3.52 | 2.52 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -5.34 | 4.83 | 1.80 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -4.55 | 4.98 | 2.31 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -2.84 | 4.68 | 2.86 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -1.69 | 3.97 | 2.80 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -6.37 | 8.25 | 4.67 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -6.36 | 8.28 | 4.68 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -13.29 | 20.89 | 14.40 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -26.20 | 21.93 | 9.85 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -24.50 | 21.16 | 10.24 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -22.07 | 21.89 | 11.90 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 2.43 | 3.39 | 3.26 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 1.80 | 3.75 | 3.47 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 0.70 | 3.73 | 3.24 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -3.36 | 6.85 | 4.60 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -1.02 | 6.28 | 4.84 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 1.93 | 2.58 | 2.52 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 1.22 | 2.73 | 2.54 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.37 | 3.43 | 2.88 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -3.37 | 3.59 | 1.35 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.54 | 5.35 | 2.85 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -5.21 | 6.09 | 2.28 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -6.00 | 7.51 | 3.49 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -13.19 | -9.77 | -11.83 | ||
MD | -5.34 | 6.45 | 3.54 | |||||||
MAD | 5.97 | 7.17 | 4.43 | |||||||
RMSD | 9.39 | 9.57 | 5.76 |