Density functional: PBE1KCIS
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 | 0.00 | 0.60 | 0.37 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -0.41 | 1.54 | 0.78 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | 0.08 | 2.77 | 2.04 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 0.45 | 3.65 | 2.92 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -1.99 | 4.68 | 2.51 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -1.54 | 4.53 | 2.78 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -0.31 | 4.56 | 3.31 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 0.65 | 4.42 | 3.54 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -2.31 | 6.70 | 4.67 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -2.26 | 6.77 | 4.72 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -2.04 | 18.71 | 15.84 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -12.30 | 16.70 | 10.60 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -10.51 | 16.96 | 11.69 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -9.08 | 17.29 | 12.66 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 2.02 | 2.62 | 2.55 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 2.01 | 3.23 | 3.08 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 1.68 | 3.58 | 3.31 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 0.20 | 6.60 | 5.28 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 1.80 | 6.42 | 5.56 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 1.31 | 1.78 | 1.70 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 1.11 | 2.14 | 1.97 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.82 | 2.78 | 2.43 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.07 | 3.52 | 1.91 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.05 | 4.12 | 2.33 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -2.74 | 4.91 | 1.97 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -3.00 | 5.74 | 2.97 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -6.17 | -3.68 | -5.39 | ||
MD | -1.65 | 5.69 | 4.00 | |||||||
MAD | 2.55 | 5.96 | 4.40 | |||||||
RMSD | 4.04 | 7.80 | 5.79 |