Density functional: SOGGA11X
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(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | H2O2 | H2O | -1 | 2 | 5.01 | -0.35 | 0.07 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -0.91 | 0.43 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -1.39 | 0.81 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -2.04 | 0.73 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -3.51 | 1.55 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -3.31 | 1.54 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -2.87 | 1.19 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -2.29 | 0.94 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -5.36 | 2.46 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -5.30 | 2.52 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -17.52 | 2.38 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -18.95 | 6.65 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -20.99 | 3.79 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -20.03 | 4.22 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.22 | 0.82 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | -0.12 | 1.08 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -0.52 | 1.30 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -4.34 | 1.34 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -2.72 | 1.49 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.11 | 0.55 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -0.04 | 0.92 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -0.57 | 1.22 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.33 | 1.02 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.74 | 2.07 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -2.62 | 2.68 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -3.64 | 3.07 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | 1.48 | 2.37 | ||
MD | -4.51 | 1.82 | |||||||
MAD | 4.64 | 1.82 | |||||||
RMSD | 7.86 | 2.28 |