Density functional: N12SX
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(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | H2O2 | H2O | -1 | 2 | 5.01 | 0.29 | 0.58 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | 0.76 | 1.69 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | 1.97 | 3.56 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | 2.84 | 4.91 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | 1.31 | 5.08 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | 1.71 | 5.31 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | 2.75 | 5.79 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 3.72 | 6.15 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | 2.73 | 8.74 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | 2.79 | 8.80 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | 9.36 | 25.37 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | 2.55 | 22.68 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | 3.39 | 23.10 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | 4.61 | 23.98 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 3.35 | 3.75 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 4.31 | 5.16 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 4.52 | 5.87 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 4.39 | 8.79 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 6.22 | 9.43 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 2.41 | 2.68 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 2.88 | 3.54 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 2.97 | 4.28 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | 1.62 | 4.04 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 2.37 | 5.09 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | 1.39 | 5.20 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 1.67 | 6.65 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -6.18 | -5.53 | ||
MD | 2.69 | 7.58 | |||||||
MAD | 3.15 | 7.99 | |||||||
RMSD | 3.67 | 10.56 |