Density functional: mPWPW91
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 | -0.48 | 0.27 | 0.11 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.39 | 1.00 | 0.54 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -0.99 | 2.54 | 2.11 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -0.91 | 3.47 | 2.95 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -5.05 | 3.72 | 2.02 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -4.21 | 3.82 | 2.58 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -2.40 | 4.15 | 3.25 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -1.05 | 4.06 | 3.44 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -6.11 | 6.42 | 4.69 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -6.15 | 6.39 | 4.64 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -10.73 | 20.15 | 16.14 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -25.87 | 15.34 | 9.12 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -23.58 | 16.01 | 10.10 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -20.93 | 17.46 | 11.97 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 2.51 | 3.28 | 3.38 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 2.04 | 3.67 | 3.74 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 1.13 | 3.75 | 3.69 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -2.45 | 6.56 | 5.36 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -0.02 | 6.45 | 5.78 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 1.70 | 2.25 | 2.34 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 1.02 | 2.31 | 2.39 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.30 | 2.94 | 2.82 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -3.21 | 2.56 | 1.52 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.87 | 3.59 | 2.56 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -5.46 | 4.09 | 2.07 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -6.31 | 5.11 | 3.10 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -12.73 | -9.81 | -11.46 | ||
MD | -4.97 | 5.24 | 3.74 | |||||||
MAD | 5.62 | 5.97 | 4.59 | |||||||
RMSD | 8.99 | 7.86 | 5.94 |