Density functional: O3LYP
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 | -0.10 | 0.58 | 0.35 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -0.54 | 1.65 | 0.92 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | 0.36 | 3.58 | 2.77 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 1.04 | 5.06 | 4.07 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -2.68 | 5.35 | 2.86 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -1.90 | 5.42 | 3.41 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -0.01 | 5.99 | 4.43 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 1.45 | 6.16 | 4.98 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -2.54 | 8.91 | 6.03 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -2.57 | 8.89 | 6.00 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | 0.02 | 28.53 | 21.78 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -15.15 | 22.59 | 12.90 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -12.20 | 24.16 | 14.93 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -9.96 | 25.34 | 16.59 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 3.24 | 3.93 | 3.88 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 3.48 | 4.97 | 4.78 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 3.13 | 5.52 | 5.13 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 1.38 | 9.67 | 7.60 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 3.68 | 9.62 | 8.27 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 2.28 | 2.78 | 2.75 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 2.06 | 3.24 | 3.10 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 1.71 | 4.13 | 3.68 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.15 | 4.14 | 2.51 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -0.98 | 4.90 | 3.19 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -3.41 | 5.31 | 2.38 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -3.72 | 6.72 | 3.63 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -12.01 | -9.36 | -11.02 | ||
MD | -1.67 | 7.70 | 5.26 | |||||||
MAD | 3.44 | 8.39 | 6.07 | |||||||
RMSD | 5.23 | 11.18 | 7.88 |