Density functional: mPW1LYP
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) | ||
---|---|---|---|---|---|---|---|
1 | h | -1 | 314.9 | -2.71 | -2.71 | ||
2 | li+ | li | 1 | -1 | 123.3 | 4.68 | 4.68 |
3 | be+ | be | 1 | -1 | 214.9 | -7.00 | -7.00 |
4 | b+ | b | 1 | -1 | 190.4 | 8.30 | 8.30 |
5 | c+ | c | 1 | -1 | 259.6 | 3.16 | 3.16 |
6 | n+ | n | 1 | -1 | 335.3 | -1.29 | -1.29 |
7 | o+ | o | 1 | -1 | 313.8 | 8.33 | 8.33 |
8 | f+ | f | 1 | -1 | 401.7 | 2.55 | 2.55 |
9 | na+ | na | 1 | -1 | 118.5 | 5.07 | 5.07 |
10 | mg+ | mg | 1 | -1 | 176.3 | 0.03 | 0.03 |
11 | al+ | al | 1 | -1 | 138 | -1.97 | -1.97 |
12 | si+ | si | 1 | -1 | 188 | -4.13 | -4.13 |
13 | p+ | p | 1 | -1 | 241.9 | -5.95 | -5.95 |
14 | s+ | s | 1 | -1 | 239 | 0.91 | 0.91 |
15 | cl+ | cl | 1 | -1 | 299.1 | -1.40 | -1.40 |
16 | IP_59 | 8 | 1 | -1 | 296.339 | -6.28 | -6.34 |
17 | IP_60 | 11 | 1 | -1 | 235.69 | -3.93 | -3.96 |
18 | IP_61 | 12 | 1 | -1 | 300.917 | 1.75 | 1.75 |
19 | IP_62 | 13 | 1 | -1 | 292.648 | -4.95 | -4.96 |
20 | IP_63 | 14 | 1 | -1 | 371.311 | -4.13 | -4.13 |
21 | IP_64 | 18 | 1 | -1 | 255.387 | -4.89 | -4.75 |
22 | IP_65 | IP_n65 | 1 | -1 | 234.107 | -3.00 | -3.00 |
23 | IP_66 | 19 | 1 | -1 | 226.367 | -0.65 | -0.66 |
24 | IP_67 | 20 | 1 | -1 | 227.822 | -4.53 | -4.68 |
25 | IP_68 | 137 | 1 | -1 | 239.300 | -1.36 | -1.36 |
26 | IP_70 | 22 | 1 | -1 | 294.459 | -4.23 | -4.24 |
27 | IP_71 | 25 | 1 | -1 | 264.585 | -8.40 | -8.43 |
28 | IP_72 | 26 | 1 | -1 | 243.709 | -8.57 | -8.60 |
29 | IP_73 | 30 | 1 | -1 | 322.986 | 0.97 | 0.97 |
30 | IP_74 | 34 | 1 | -1 | 359.365 | 3.53 | 3.53 |
31 | IP_75 | 37 | 1 | -1 | 277.727 | 8.46 | 8.46 |
32 | IP_76 | 43 | 1 | -1 | 242.854 | -6.33 | -6.33 |
33 | IP_77 | 44 | 1 | -1 | 215.737 | 1.52 | 1.52 |
34 | IP_78 | 45 | 1 | -1 | 265.083 | -5.91 | -5.90 |
35 | IP_79 | 51 | 1 | -1 | 291.699 | -4.54 | -4.54 |
36 | IP_80 | 48 | 1 | -1 | 261.153 | -1.37 | -1.37 |
MD | -1.34 | -1.35 | |||||
MAD | 4.08 | 4.08 | |||||
RMSD | 4.78 | 4.78 |