Density functional: revTPSS
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 | 0.26 | 0.15 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -0.85 | 0.94 | 0.63 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -0.69 | 2.04 | 1.73 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -0.65 | 2.77 | 2.39 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -3.60 | 3.19 | 1.98 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -3.08 | 3.17 | 2.28 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -1.78 | 3.34 | 2.69 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -0.78 | 3.20 | 2.76 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -4.73 | 5.18 | 3.88 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -4.67 | 5.23 | 3.93 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -8.57 | 16.14 | 13.14 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -20.08 | 12.67 | 8.05 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -18.49 | 13.04 | 8.67 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -16.48 | 14.16 | 10.08 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.94 | 1.53 | 1.60 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 0.70 | 1.97 | 2.02 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 0.21 | 2.26 | 2.21 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -2.37 | 4.74 | 3.85 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -1.23 | 3.87 | 3.36 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.69 | 1.09 | 1.16 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.38 | 1.36 | 1.43 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -0.11 | 1.95 | 1.86 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.51 | 1.89 | 1.18 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.41 | 2.52 | 1.82 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -3.85 | 3.39 | 2.03 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -4.64 | 4.18 | 2.78 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -7.32 | -5.13 | -6.29 | ||
MD | -3.94 | 4.11 | 3.01 | |||||||
MAD | 4.15 | 4.49 | 3.48 | |||||||
RMSD | 6.87 | 6.15 | 4.63 |