Density functional: PW6B95
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 | -0.29 | 0.04 | -0.11 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.07 | -0.02 | -0.48 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -1.73 | -0.17 | -0.71 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -2.01 | 0.01 | -0.67 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -4.12 | -0.20 | -1.71 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -3.86 | -0.29 | -1.56 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -3.30 | -0.31 | -1.34 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -2.29 | 0.12 | -0.71 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -6.75 | -1.03 | -2.87 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -6.80 | -1.07 | -2.92 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -16.16 | -0.80 | -5.47 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -23.95 | -4.65 | -10.78 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -23.15 | -4.16 | -10.14 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -22.02 | -3.44 | -9.21 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.67 | 1.00 | 0.93 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 0.36 | 1.08 | 0.90 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -0.21 | 0.98 | 0.66 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -3.58 | 0.67 | -0.72 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -2.06 | 0.99 | 0.04 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.43 | 0.67 | 0.61 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.04 | 0.63 | 0.46 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -0.57 | 0.62 | 0.27 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.04 | 0.53 | -0.50 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.20 | 0.58 | -0.49 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -3.45 | 0.75 | -1.03 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -4.96 | 0.13 | -1.78 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -2.42 | -1.27 | -2.03 | ||
MD | -5.09 | -0.32 | -1.90 | |||||||
MAD | 5.20 | 0.97 | 2.19 | |||||||
RMSD | 8.76 | 1.52 | 3.71 |