Density functional: B2GPPLYP
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 | -0.05 | 0.22 | 0.13 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -0.10 | 0.77 | 0.48 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -0.07 | 1.17 | 0.88 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 0.33 | 1.90 | 1.55 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -1.26 | 1.85 | 0.94 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -0.94 | 1.90 | 1.18 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -0.15 | 2.18 | 1.63 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 0.48 | 2.35 | 1.91 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -1.45 | 2.94 | 1.98 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -1.55 | 2.85 | 1.88 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -1.50 | 9.77 | 7.39 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -7.64 | 7.00 | 3.69 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -6.32 | 7.94 | 4.69 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -5.63 | 8.23 | 5.16 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.90 | 1.16 | 1.15 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 1.16 | 1.73 | 1.68 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 1.12 | 2.04 | 1.92 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 0.02 | 3.24 | 2.53 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 0.86 | 3.18 | 2.72 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.34 | 0.54 | 0.53 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.31 | 0.78 | 0.73 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.10 | 1.03 | 0.89 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -0.95 | 1.14 | 0.50 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -0.99 | 1.31 | 0.66 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -2.01 | 1.44 | 0.29 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -2.26 | 1.80 | 0.67 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -3.02 | -2.02 | -2.65 | ||
MD | -1.12 | 2.54 | 1.67 | |||||||
MAD | 1.54 | 2.68 | 1.87 | |||||||
RMSD | 2.47 | 3.64 | 2.49 |