Density functional: MN12L
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(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | H2O2 | H2O | -1 | 2 | 5.01 | -0.92 | -0.86 | ||
2 | H2O3 | H2O | -1 | 3 | 15.8 | -2.00 | -1.80 | ||
3 | H2O4 | H2O | -1 | 4 | 27.4 | -4.59 | -4.23 | ||
4 | H2O5 | H2O | -1 | 5 | 35.9 | -6.31 | -5.78 | ||
5 | H2O6 | H2O | -1 | 6 | 46.0 | -6.63 | -5.75 | ||
6 | H2O6c | H2O | -1 | 6 | 45.8 | -7.01 | -6.17 | ||
7 | H2O6b | H2O | -1 | 6 | 45.3 | -8.04 | -7.28 | ||
8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -7.55 | -6.89 | ||
9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -12.62 | -11.10 | ||
10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -12.50 | -10.98 | ||
11 | H2O20 | H2O | -1 | 20 | 198.6 | -40.48 | -35.36 | ||
12 | H2O20fc | H2O | -1 | 20 | 208.0 | -36.76 | -31.14 | ||
13 | H2O20fs | H2O | -1 | 20 | 208.0 | -41.11 | -35.24 | ||
14 | H2O20es | H2O | -1 | 20 | 209.7 | -41.29 | -35.47 | ||
15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | -1.38 | -1.30 |
16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | -2.64 | -2.45 |
17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -3.88 | -3.53 |
18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -10.35 | -9.18 |
19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -9.14 | -8.26 |
20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | -3.02 | -2.96 |
21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -4.34 | -4.19 |
22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -5.97 | -5.66 |
23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -6.56 | -6.01 |
24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -6.17 | -5.59 |
25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -6.20 | -5.35 |
26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -9.26 | -8.10 |
27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | 4.46 | 4.54 | ||
MD | -10.82 | -9.49 | |||||||
MAD | 11.15 | 9.82 | |||||||
RMSD | 16.65 | 14.41 |