Density functional: BLYP
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 | -0.04 | 0.54 | 0.43 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -0.55 | 1.29 | 0.97 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -0.58 | 2.20 | 1.88 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -0.48 | 3.00 | 2.60 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -2.84 | 4.07 | 2.79 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -2.54 | 3.80 | 2.86 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -1.44 | 3.76 | 3.07 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -0.33 | 3.73 | 3.26 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -4.09 | 5.94 | 4.55 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -4.09 | 5.94 | 4.54 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -8.64 | 16.46 | 13.11 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -16.08 | 17.07 | 12.05 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -15.05 | 16.91 | 12.11 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -13.87 | 17.18 | 12.68 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.74 | 1.34 | 1.43 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 1.17 | 2.46 | 2.52 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 1.19 | 3.27 | 3.22 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -1.30 | 5.93 | 4.97 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 0.18 | 5.36 | 4.83 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.36 | 0.77 | 0.86 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.55 | 1.56 | 1.64 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.27 | 2.36 | 2.27 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.26 | 3.24 | 2.49 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.63 | 3.39 | 2.65 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -3.12 | 4.29 | 2.84 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -3.95 | 5.03 | 3.53 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | 0.11 | 2.35 | 1.11 | ||
MD | -2.86 | 5.31 | 4.12 | |||||||
MAD | 3.20 | 5.31 | 4.12 | |||||||
RMSD | 5.57 | 7.33 | 5.52 |