Density functional: TPSSh
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 | 0.21 | 0.08 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.25 | 0.63 | 0.25 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -0.86 | 2.13 | 1.62 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -0.60 | 3.05 | 2.52 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -4.72 | 2.67 | 1.02 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -3.91 | 3.05 | 1.61 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -2.10 | 3.47 | 2.49 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -0.63 | 3.59 | 3.00 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -5.77 | 5.15 | 3.14 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -5.82 | 5.10 | 3.09 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -9.16 | 17.05 | 13.43 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -24.26 | 11.84 | 4.98 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -21.58 | 12.85 | 6.67 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -19.17 | 14.08 | 8.47 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.76 | 2.45 | 2.43 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 1.76 | 3.20 | 3.10 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 1.27 | 3.53 | 3.31 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -2.04 | 5.61 | 4.40 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -0.07 | 5.41 | 4.66 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 1.24 | 1.68 | 1.71 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 1.03 | 2.10 | 2.08 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.57 | 2.81 | 2.58 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.39 | 2.51 | 1.38 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.53 | 3.07 | 1.78 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -4.79 | 3.19 | 1.21 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -5.65 | 4.14 | 1.98 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -9.93 | -7.56 | -8.85 | ||
MD | -4.44 | 4.33 | 2.75 | |||||||
MAD | 5.01 | 4.89 | 3.40 | |||||||
RMSD | 8.16 | 6.40 | 4.47 |