Density functional: τHCTH
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 | -0.52 | 0.43 | 0.17 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -2.22 | 0.86 | 0.12 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -1.63 | 2.84 | 2.04 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -1.37 | 4.07 | 3.17 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -7.21 | 3.69 | 0.99 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -6.06 | 3.97 | 1.80 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -3.43 | 4.71 | 3.17 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -1.54 | 4.83 | 3.78 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -8.54 | 6.73 | 3.84 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -8.46 | 6.83 | 3.92 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -13.05 | 23.49 | 17.55 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -33.76 | 15.86 | 5.86 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -29.58 | 17.80 | 8.54 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -26.64 | 18.99 | 10.59 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 2.39 | 3.40 | 3.47 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 2.04 | 4.18 | 4.11 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 1.20 | 4.54 | 4.26 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -3.34 | 7.59 | 5.71 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -0.33 | 7.54 | 6.47 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 1.71 | 2.43 | 2.55 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 1.16 | 2.84 | 2.89 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.51 | 3.77 | 3.54 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -3.66 | 3.63 | 1.92 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -4.08 | 4.25 | 2.31 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -7.84 | 4.30 | 1.01 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -8.51 | 5.80 | 2.41 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -13.09 | -9.44 | -11.86 | ||
MD | -6.51 | 5.92 | 3.49 | |||||||
MAD | 7.18 | 6.62 | 4.37 | |||||||
RMSD | 11.41 | 8.69 | 5.79 |