Density functional: B3LYP
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 | -0.39 | 0.34 | 0.24 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.39 | 0.93 | 0.69 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -1.47 | 2.09 | 1.85 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -1.60 | 2.76 | 2.52 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -5.17 | 3.63 | 2.39 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -4.60 | 3.59 | 2.66 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -3.07 | 3.54 | 2.98 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -1.80 | 3.26 | 3.00 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -6.89 | 5.90 | 4.64 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -6.90 | 5.89 | 4.63 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -14.69 | 16.10 | 13.89 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -25.91 | 16.15 | 11.40 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -24.23 | 15.94 | 11.65 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -22.49 | 16.33 | 12.54 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.23 | 2.02 | 2.16 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 0.98 | 2.66 | 2.80 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 0.33 | 3.00 | 3.06 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -3.46 | 5.57 | 4.88 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -1.42 | 5.05 | 4.76 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.59 | 1.13 | 1.28 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.07 | 1.36 | 1.54 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -0.73 | 1.92 | 1.96 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -3.71 | 2.11 | 1.36 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -3.77 | 2.83 | 2.04 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -6.33 | 3.22 | 1.75 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -7.39 | 4.19 | 2.69 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -5.79 | -2.87 | -4.42 | ||
MD | -5.55 | 4.76 | 3.74 | |||||||
MAD | 5.79 | 4.98 | 4.07 | |||||||
RMSD | 9.26 | 6.95 | 5.48 |