Density functional: OPBE
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 | h | -1 | 314.9 | 1.59 | 1.59 | 1.59 | ||
2 | li+ | li | 1 | -1 | 123.3 | 5.68 | 5.68 | 5.68 |
3 | be+ | be | 1 | -1 | 214.9 | -8.17 | -8.17 | -8.17 |
4 | b+ | b | 1 | -1 | 190.4 | 6.71 | 6.71 | 6.71 |
5 | c+ | c | 1 | -1 | 259.6 | 6.05 | 6.05 | 6.05 |
6 | n+ | n | 1 | -1 | 335.3 | 6.80 | 6.80 | 6.80 |
7 | o+ | o | 1 | -1 | 313.8 | -1.39 | -1.39 | -1.39 |
8 | f+ | f | 1 | -1 | 401.7 | -1.61 | -1.61 | -1.61 |
9 | na+ | na | 1 | -1 | 118.5 | 0.86 | 0.86 | 0.86 |
10 | mg+ | mg | 1 | -1 | 176.3 | -5.50 | -5.50 | -5.50 |
11 | al+ | al | 1 | -1 | 138 | 3.91 | 3.91 | 3.91 |
12 | si+ | si | 1 | -1 | 188 | 3.00 | 3.00 | 3.00 |
13 | p+ | p | 1 | -1 | 241.9 | 3.22 | 3.22 | 3.22 |
14 | s+ | s | 1 | -1 | 239 | -1.76 | -1.76 | -1.76 |
15 | cl+ | cl | 1 | -1 | 299.1 | -1.73 | -1.73 | -1.73 |
16 | IP_59 | 8 | 1 | -1 | 296.339 | -9.95 | -10.09 | -9.89 |
17 | IP_60 | 11 | 1 | -1 | 235.69 | -2.23 | -2.44 | -2.19 |
18 | IP_61 | 12 | 1 | -1 | 300.917 | -1.80 | -1.80 | -1.80 |
19 | IP_62 | 13 | 1 | -1 | 292.648 | -3.16 | -3.20 | -3.15 |
20 | IP_63 | 14 | 1 | -1 | 371.311 | -1.57 | -1.58 | -1.57 |
21 | IP_64 | 18 | 1 | -1 | 255.387 | -10.11 | -9.70 | -10.93 |
22 | IP_65 | IP_n65 | 1 | -1 | 234.107 | 4.60 | 4.60 | 4.60 |
23 | IP_66 | 19 | 1 | -1 | 226.367 | 4.89 | 4.88 | 4.89 |
24 | IP_67 | 20 | 1 | -1 | 227.822 | -4.96 | -4.98 | -4.76 |
25 | IP_68 | 137 | 1 | -1 | 239.300 | -2.28 | -2.28 | -2.28 |
26 | IP_70 | 22 | 1 | -1 | 294.459 | -1.97 | -1.97 | -1.97 |
27 | IP_71 | 25 | 1 | -1 | 264.585 | -6.65 | -6.72 | -6.59 |
28 | IP_72 | 26 | 1 | -1 | 243.709 | -6.67 | -6.82 | -6.55 |
29 | IP_73 | 30 | 1 | -1 | 322.986 | -7.74 | -7.73 | -7.74 |
30 | IP_74 | 34 | 1 | -1 | 359.365 | -7.74 | -7.74 | -7.74 |
31 | IP_75 | 37 | 1 | -1 | 277.727 | 2.50 | 2.51 | 2.50 |
32 | IP_76 | 43 | 1 | -1 | 242.854 | -0.63 | -0.63 | -0.63 |
33 | IP_77 | 44 | 1 | -1 | 215.737 | 2.33 | 2.35 | 2.32 |
34 | IP_78 | 45 | 1 | -1 | 265.083 | -9.38 | -9.34 | -9.40 |
35 | IP_79 | 51 | 1 | -1 | 291.699 | -9.01 | -9.00 | -9.02 |
36 | IP_80 | 48 | 1 | -1 | 261.153 | -4.29 | -4.29 | -4.29 |
MD | -1.61 | -1.62 | -1.63 | |||||
MAD | 4.51 | 4.52 | 4.52 | |||||
RMSD | 5.31 | 5.30 | 5.34 |