Density functional: B98
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 | -0.14 | 0.49 | 0.28 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -0.86 | 1.22 | 0.51 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -0.65 | 2.22 | 1.58 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -0.49 | 2.92 | 2.30 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -3.21 | 3.88 | 1.88 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -2.76 | 3.70 | 2.12 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -1.51 | 3.67 | 2.58 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -0.49 | 3.53 | 2.78 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -4.20 | 5.40 | 3.63 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -4.14 | 5.46 | 3.68 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -7.37 | 14.96 | 12.48 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -17.63 | 13.36 | 7.90 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -15.97 | 13.43 | 8.72 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -14.51 | 13.74 | 9.65 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.60 | 2.24 | 2.22 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 1.45 | 2.75 | 2.67 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 1.00 | 3.03 | 2.86 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -1.41 | 5.41 | 4.29 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 0.37 | 5.30 | 4.60 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 1.08 | 1.57 | 1.54 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.81 | 1.90 | 1.80 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.40 | 2.48 | 2.23 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.64 | 3.24 | 1.75 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.77 | 3.73 | 2.09 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -3.65 | 4.49 | 1.72 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -4.19 | 5.11 | 2.57 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -5.50 | -2.86 | -4.64 | ||
MD | -3.16 | 4.68 | 3.18 | |||||||
MAD | 3.66 | 4.89 | 3.52 | |||||||
RMSD | 5.97 | 6.30 | 4.53 |