Density functional: B1P86
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 | -0.46 | 0.14 | -0.04 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.08 | 0.82 | 0.26 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -0.90 | 2.12 | 1.38 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -0.82 | 2.83 | 2.09 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -4.16 | 3.35 | 1.19 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -3.50 | 3.60 | 1.63 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -2.07 | 3.55 | 2.21 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -0.93 | 3.29 | 2.45 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -5.15 | 5.93 | 3.29 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -5.16 | 5.92 | 3.26 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -10.69 | 15.59 | 11.13 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -21.36 | 15.31 | 6.58 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -19.87 | 15.00 | 7.26 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -17.86 | 15.77 | 8.74 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 2.05 | 2.76 | 2.64 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 1.96 | 3.42 | 3.17 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 1.34 | 3.64 | 3.24 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -2.18 | 5.54 | 3.93 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -0.02 | 5.50 | 4.45 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 1.56 | 2.01 | 1.96 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 1.35 | 2.45 | 2.29 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.83 | 3.12 | 2.69 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.74 | 3.31 | 1.73 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.42 | 4.36 | 2.51 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -3.35 | 4.82 | 2.13 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -4.18 | 5.82 | 2.91 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -8.67 | -6.26 | -7.67 | ||
MD | -3.94 | 4.95 | 2.87 | |||||||
MAD | 4.62 | 5.42 | 3.44 | |||||||
RMSD | 7.46 | 7.00 | 4.30 |