Density functional: revTPSSh
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 | -0.31 | 0.23 | 0.08 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -0.97 | 0.74 | 0.30 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -0.93 | 1.71 | 1.15 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -0.94 | 2.36 | 1.69 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -3.93 | 2.64 | 0.90 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -3.44 | 2.63 | 1.20 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -2.16 | 2.81 | 1.71 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -1.09 | 2.75 | 1.99 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -5.35 | 4.32 | 2.16 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -5.29 | 4.37 | 2.22 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -10.47 | 13.55 | 8.75 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -21.47 | 10.50 | 3.22 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -19.93 | 10.81 | 3.99 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -18.04 | 11.81 | 5.39 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.81 | 1.38 | 1.37 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 0.66 | 1.90 | 1.78 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 0.23 | 2.23 | 1.96 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -2.69 | 4.21 | 2.76 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -1.38 | 3.56 | 2.63 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.63 | 1.01 | 1.03 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.42 | 1.36 | 1.31 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -0.04 | 1.95 | 1.66 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.27 | 1.98 | 0.91 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.36 | 2.42 | 1.26 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -3.82 | 3.16 | 1.22 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -4.73 | 3.83 | 1.68 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -5.94 | -3.84 | -5.06 | ||
MD | -4.25 | 3.57 | 1.82 | |||||||
MAD | 4.46 | 3.85 | 2.20 | |||||||
RMSD | 7.40 | 5.18 | 2.83 |