Density functional: HCTH
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 | -0.79 | 0.13 | 0.20 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -3.82 | -0.80 | -0.36 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -5.02 | -0.86 | 0.25 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -5.80 | -0.85 | 0.69 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -11.60 | -1.30 | -0.35 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -10.86 | -1.48 | -0.08 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -8.70 | -1.19 | 0.54 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -6.93 | -1.10 | 0.74 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -16.61 | -2.70 | 0.15 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -16.58 | -2.64 | 0.19 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -35.35 | -3.33 | 6.14 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -54.72 | -9.97 | -2.19 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -50.61 | -8.21 | -0.02 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -49.00 | -8.30 | 0.55 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.35 | 1.27 | 2.05 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | -1.33 | 0.55 | 1.80 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -2.99 | -0.05 | 1.51 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -9.94 | -0.06 | 2.55 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -6.78 | 0.35 | 2.83 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | -1.09 | -0.36 | 0.30 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -3.21 | -1.62 | -0.51 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -4.93 | -1.91 | -0.51 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -9.12 | -2.03 | -1.32 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -10.81 | -2.84 | -1.85 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -15.59 | -3.78 | -3.20 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -17.68 | -4.19 | -2.65 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -6.94 | -3.10 | -6.05 | ||
MD | -13.57 | -2.24 | 0.05 | |||||||
MAD | 13.60 | 2.41 | 1.47 | |||||||
RMSD | 20.37 | 3.50 | 2.18 |