Density functional: B2PLYP
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 | -0.17 | 0.22 | 0.11 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -0.49 | 0.75 | 0.44 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -0.54 | 1.28 | 0.97 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -0.30 | 1.99 | 1.59 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -2.42 | 2.14 | 1.06 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -2.02 | 2.13 | 1.32 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -1.05 | 2.36 | 1.73 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -0.29 | 2.39 | 1.92 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -3.03 | 3.50 | 2.34 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -3.15 | 3.38 | 2.22 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -5.43 | 10.99 | 8.17 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -12.87 | 8.69 | 4.70 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -11.44 | 9.39 | 5.54 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -10.50 | 9.74 | 6.10 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.91 | 1.31 | 1.32 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 0.96 | 1.80 | 1.78 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 0.71 | 2.07 | 1.95 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -1.14 | 3.60 | 2.75 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -0.03 | 3.36 | 2.84 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.14 | 0.42 | 0.44 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -0.15 | 0.53 | 0.51 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -0.58 | 0.79 | 0.64 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.19 | 0.81 | 0.11 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.24 | 1.08 | 0.39 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -3.67 | 1.27 | -0.01 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -4.16 | 1.76 | 0.46 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -4.04 | -2.56 | -3.41 | ||
MD | -2.56 | 2.79 | 1.78 | |||||||
MAD | 2.76 | 2.98 | 2.03 | |||||||
RMSD | 4.42 | 4.20 | 2.84 |