Density functional: revTPSS0
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 | -0.30 | 0.20 | 0.04 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.04 | 0.53 | 0.05 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -1.14 | 1.35 | 0.68 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -1.19 | 1.91 | 1.14 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -4.15 | 2.03 | 0.12 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -3.70 | 2.06 | 0.38 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -2.47 | 2.21 | 0.95 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -1.32 | 2.27 | 1.40 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -5.85 | 3.34 | 0.83 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -5.80 | 3.39 | 0.88 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -12.20 | 10.52 | 5.17 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -22.38 | 8.11 | -0.23 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -20.95 | 8.32 | 0.59 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -19.22 | 9.17 | 1.89 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.67 | 1.22 | 1.15 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 0.67 | 1.85 | 1.65 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 0.35 | 2.26 | 1.87 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -2.88 | 3.64 | 1.98 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -1.39 | 3.28 | 2.18 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.60 | 0.95 | 0.94 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.56 | 1.44 | 1.33 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.18 | 2.06 | 1.67 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.75 | 2.24 | 1.03 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.07 | 2.45 | 1.08 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -3.48 | 3.04 | 0.91 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -4.51 | 3.58 | 1.13 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -3.96 | -2.01 | -3.19 | ||
MD | -4.40 | 3.02 | 1.02 | |||||||
MAD | 4.62 | 3.16 | 1.28 | |||||||
RMSD | 7.78 | 4.10 | 1.65 |