Density functional: B97-1
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 | 0.06 | 0.60 | 0.40 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -0.30 | 1.49 | 0.82 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | 0.12 | 2.58 | 1.97 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 0.43 | 3.36 | 2.76 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -1.49 | 4.62 | 2.76 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -1.16 | 4.40 | 2.92 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -0.16 | 4.29 | 3.25 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 0.58 | 4.04 | 3.32 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -1.79 | 6.47 | 4.80 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -1.74 | 6.52 | 4.84 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -1.61 | 17.38 | 15.32 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -10.15 | 16.39 | 11.47 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -8.81 | 16.34 | 12.18 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -7.60 | 16.54 | 12.95 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.63 | 2.18 | 2.13 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 1.59 | 2.71 | 2.60 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 1.33 | 3.07 | 2.87 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 0.16 | 6.02 | 4.96 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 1.43 | 5.66 | 4.98 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 1.13 | 1.56 | 1.50 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 1.03 | 1.97 | 1.84 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.83 | 2.62 | 2.35 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -0.69 | 3.51 | 2.12 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -0.67 | 4.05 | 2.52 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -2.03 | 4.97 | 2.41 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -2.22 | 5.79 | 3.42 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -4.48 | -2.21 | -3.76 | ||
MD | -1.28 | 5.44 | 4.06 | |||||||
MAD | 2.04 | 5.61 | 4.34 | |||||||
RMSD | 3.30 | 7.42 | 5.78 |