Density functional: B1LYP
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 | -0.45 | 0.30 | 0.11 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.57 | 0.82 | 0.28 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -1.99 | 1.54 | 1.00 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -2.19 | 2.19 | 1.54 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -5.83 | 2.94 | 1.01 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -5.27 | 2.76 | 1.30 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -3.78 | 2.78 | 1.69 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -2.52 | 2.59 | 1.82 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -8.05 | 4.49 | 2.44 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -8.10 | 4.44 | 2.39 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -18.01 | 12.88 | 8.23 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -28.97 | 12.25 | 5.13 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -27.28 | 12.32 | 5.58 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -25.63 | 12.76 | 6.48 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.84 | 1.60 | 1.66 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 0.56 | 2.19 | 2.19 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -0.11 | 2.50 | 2.35 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -4.39 | 4.62 | 3.20 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -2.36 | 4.10 | 3.26 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | -0.18 | 0.36 | 0.42 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -0.85 | 0.44 | 0.47 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -1.80 | 0.84 | 0.64 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -4.68 | 1.10 | -0.12 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -5.00 | 1.45 | 0.21 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -7.56 | 1.99 | -0.32 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -8.90 | 2.52 | 0.20 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -4.27 | -1.34 | -3.03 | ||
MD | -6.61 | 3.61 | 1.86 | |||||||
MAD | 6.71 | 3.71 | 2.11 | |||||||
RMSD | 10.58 | 5.37 | 2.95 |