Density functional: B3PW91
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 | -0.95 | -0.13 | -0.29 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -2.75 | -0.12 | -0.61 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -3.43 | 0.59 | 0.03 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -4.01 | 0.84 | 0.29 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -9.11 | 0.91 | -1.19 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -8.27 | 1.11 | -0.66 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -6.39 | 1.05 | -0.08 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -4.76 | 0.87 | 0.23 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -12.49 | 1.96 | -0.36 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -12.52 | 1.95 | -0.39 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -28.81 | 5.20 | 1.29 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -43.29 | 4.24 | -3.93 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -41.13 | 4.02 | -3.29 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -38.77 | 4.73 | -1.81 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.38 | 2.31 | 2.33 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 0.58 | 2.50 | 2.46 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -0.65 | 2.36 | 2.18 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -7.36 | 2.75 | 1.38 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -4.19 | 3.05 | 2.27 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.76 | 1.39 | 1.45 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -0.21 | 1.27 | 1.29 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -1.40 | 1.61 | 1.39 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -5.21 | 1.57 | 0.06 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -5.50 | 2.22 | 0.56 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -8.73 | 2.32 | -0.33 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -10.63 | 2.65 | -0.09 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -9.12 | -5.78 | -7.63 | ||
MD | -9.89 | 1.76 | -0.13 | |||||||
MAD | 10.09 | 2.20 | 1.40 | |||||||
RMSD | 15.95 | 2.65 | 2.12 |