Density functional: DSD-BLYP
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 | -0.15 | 0.10 | 0.04 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -0.41 | 0.40 | 0.22 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -0.61 | 0.55 | 0.41 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -0.36 | 1.10 | 0.93 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -2.09 | 0.81 | 0.24 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -1.77 | 0.87 | 0.47 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -1.00 | 1.17 | 0.88 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -0.37 | 1.37 | 1.13 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -2.76 | 1.34 | 0.83 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -2.85 | 1.25 | 0.74 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -5.02 | 5.47 | 4.15 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -11.16 | 2.48 | 0.59 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -9.82 | 3.45 | 1.56 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -9.22 | 3.68 | 1.92 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.62 | 0.87 | 0.90 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 0.68 | 1.21 | 1.24 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 0.49 | 1.36 | 1.34 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -1.11 | 1.89 | 1.51 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -0.20 | 1.96 | 1.74 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.07 | 0.26 | 0.28 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -0.15 | 0.29 | 0.30 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -0.51 | 0.36 | 0.33 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.67 | 0.28 | -0.12 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.81 | 0.33 | -0.04 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -2.98 | 0.23 | -0.53 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -3.41 | 0.37 | -0.31 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -2.88 | -1.94 | -2.49 | ||
MD | -2.24 | 1.17 | 0.68 | |||||||
MAD | 2.38 | 1.31 | 0.94 | |||||||
RMSD | 3.82 | 1.80 | 1.29 |