Density functional: HISS
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 | 0.26 | 0.64 | 0.47 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | 0.54 | 1.69 | 1.18 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | 1.53 | 3.41 | 2.65 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 2.37 | 4.76 | 3.85 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | 0.49 | 5.15 | 3.14 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | 0.90 | 5.23 | 3.44 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | 2.05 | 5.62 | 4.21 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 3.13 | 5.89 | 4.87 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | 1.34 | 8.40 | 5.62 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | 1.41 | 8.46 | 5.68 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | 7.26 | 25.34 | 19.08 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -1.46 | 22.14 | 13.07 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | 0.04 | 22.87 | 14.40 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | 1.63 | 23.89 | 15.78 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 2.38 | 2.79 | 2.66 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 3.27 | 4.16 | 3.86 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 3.58 | 5.03 | 4.54 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 3.16 | 8.22 | 6.32 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 4.68 | 8.30 | 7.00 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 2.27 | 2.52 | 2.46 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 3.08 | 3.73 | 3.54 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 3.46 | 4.89 | 4.39 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | 2.64 | 5.57 | 4.33 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 2.73 | 6.02 | 4.61 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | 2.07 | 6.86 | 4.72 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 2.18 | 8.23 | 5.68 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -4.66 | -3.27 | -4.24 | ||
MD | 1.94 | 7.65 | 5.46 | |||||||
MAD | 2.39 | 7.89 | 5.77 | |||||||
RMSD | 2.84 | 10.45 | 7.26 |