Density functional: TPSS1KCIS
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 | -0.31 | 0.39 | 0.17 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.29 | 1.01 | 0.30 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -0.96 | 2.24 | 1.61 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -0.75 | 3.15 | 2.46 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -4.78 | 3.17 | 1.07 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -4.04 | 3.21 | 1.57 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -2.23 | 3.67 | 2.47 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -0.78 | 3.88 | 2.98 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -5.96 | 4.98 | 3.00 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -5.90 | 5.05 | 3.05 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -9.68 | 17.01 | 12.85 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -24.28 | 11.64 | 4.79 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -21.59 | 13.07 | 6.48 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -19.50 | 13.89 | 7.94 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.58 | 2.29 | 2.30 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 1.52 | 2.98 | 2.93 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 1.02 | 3.34 | 3.15 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -2.24 | 5.62 | 4.28 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -0.27 | 5.45 | 4.58 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.94 | 1.48 | 1.48 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.63 | 1.86 | 1.79 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.10 | 2.45 | 2.21 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.82 | 2.63 | 1.09 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -3.08 | 3.00 | 1.38 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -5.52 | 3.53 | 0.67 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -6.30 | 4.12 | 1.46 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -8.45 | -5.63 | -7.46 | ||
MD | -4.63 | 4.43 | 2.61 | |||||||
MAD | 5.06 | 4.84 | 3.17 | |||||||
RMSD | 8.21 | 6.32 | 4.19 |