Density functional: HSE03
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 | 0.24 | 0.67 | 0.50 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | 0.55 | 1.90 | 1.38 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | 1.75 | 3.82 | 3.16 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 2.63 | 5.27 | 4.45 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | 0.63 | 5.79 | 3.91 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | 1.13 | 5.86 | 4.28 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | 2.39 | 6.30 | 5.04 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 3.33 | 6.41 | 5.45 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | 1.89 | 9.50 | 7.09 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | 1.96 | 9.57 | 7.16 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | 9.47 | 29.09 | 23.32 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -0.61 | 24.76 | 16.78 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | 1.15 | 25.78 | 18.18 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | 2.93 | 26.96 | 19.66 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 2.65 | 3.09 | 3.01 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 3.33 | 4.29 | 4.08 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 3.54 | 5.11 | 4.72 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 3.66 | 9.20 | 7.47 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 4.91 | 8.87 | 7.70 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 2.51 | 2.80 | 2.76 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 3.16 | 3.90 | 3.75 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 3.51 | 5.09 | 4.66 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | 2.24 | 5.55 | 4.37 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 2.58 | 6.24 | 4.97 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | 1.75 | 7.18 | 5.09 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 2.12 | 8.80 | 6.46 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -7.21 | -5.62 | -6.65 | ||
MD | 2.16 | 8.38 | 6.40 | |||||||
MAD | 2.73 | 8.79 | 6.89 | |||||||
RMSD | 3.36 | 11.74 | 8.87 |