Density functional: TPSS0
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 | -0.39 | 0.19 | 0.10 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.32 | 0.51 | 0.28 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -1.24 | 1.66 | 1.36 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -1.05 | 2.52 | 2.19 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -5.00 | 2.18 | 0.95 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -4.28 | 2.45 | 1.43 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -2.60 | 2.81 | 2.16 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -1.12 | 3.01 | 2.66 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -6.51 | 4.09 | 2.61 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -6.55 | 4.05 | 2.57 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -11.85 | 13.85 | 11.05 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -25.53 | 9.51 | 4.17 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -23.05 | 10.45 | 5.60 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -20.98 | 11.42 | 7.02 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.44 | 2.10 | 2.16 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 1.55 | 2.93 | 2.97 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 1.15 | 3.35 | 3.29 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -2.55 | 4.91 | 4.05 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -0.49 | 4.86 | 4.40 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 1.10 | 1.52 | 1.62 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 1.04 | 2.07 | 2.17 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.62 | 2.80 | 2.73 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.92 | 2.79 | 2.04 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.30 | 3.07 | 2.24 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -4.42 | 3.27 | 1.89 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -5.44 | 4.01 | 2.47 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -7.35 | -5.04 | -6.27 | ||
MD | -4.78 | 3.75 | 2.59 | |||||||
MAD | 5.29 | 4.13 | 3.05 | |||||||
RMSD | 8.68 | 5.26 | 3.79 |