Density functional: O3LYP
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 | -5.60 | -5.60 | -5.60 | ||
| 2 | li+ | li | 1 | -1 | 123.3 | 4.35 | 4.35 | 4.35 |
| 3 | be+ | be | 1 | -1 | 214.9 | -7.39 | -7.39 | -7.39 |
| 4 | b+ | b | 1 | -1 | 190.4 | 7.31 | 7.31 | 7.31 |
| 5 | c+ | c | 1 | -1 | 259.6 | 6.04 | 6.04 | 6.04 |
| 6 | n+ | n | 1 | -1 | 335.3 | 5.41 | 5.41 | 5.41 |
| 7 | o+ | o | 1 | -1 | 313.8 | 3.63 | 3.63 | 3.63 |
| 8 | f+ | f | 1 | -1 | 401.7 | 4.06 | 4.06 | 4.06 |
| 9 | na+ | na | 1 | -1 | 118.5 | 3.60 | 3.60 | 3.60 |
| 10 | mg+ | mg | 1 | -1 | 176.3 | -1.32 | -1.32 | -1.32 |
| 11 | al+ | al | 1 | -1 | 138 | -0.43 | -0.43 | -0.43 |
| 12 | si+ | si | 1 | -1 | 188 | -1.08 | -1.08 | -1.08 |
| 13 | p+ | p | 1 | -1 | 241.9 | -1.21 | -1.21 | -1.21 |
| 14 | s+ | s | 1 | -1 | 239 | 0.29 | 0.29 | 0.29 |
| 15 | cl+ | cl | 1 | -1 | 299.1 | 0.35 | 0.35 | 0.35 |
| 16 | IP_59 | 8 | 1 | -1 | 296.339 | -7.02 | -7.08 | -7.02 |
| 17 | IP_60 | 11 | 1 | -1 | 235.69 | -0.15 | -0.17 | -0.15 |
| 18 | IP_61 | 12 | 1 | -1 | 300.917 | 2.54 | 2.54 | 2.54 |
| 19 | IP_62 | 13 | 1 | -1 | 292.648 | -0.17 | -0.18 | -0.17 |
| 20 | IP_63 | 14 | 1 | -1 | 371.311 | 1.94 | 1.94 | 1.94 |
| 21 | IP_64 | 18 | 1 | -1 | 255.387 | -6.21 | -6.08 | -6.48 |
| 22 | IP_65 | IP_n65 | 1 | -1 | 234.107 | 0.79 | 0.79 | 0.79 |
| 23 | IP_66 | 19 | 1 | -1 | 226.367 | 1.92 | 1.91 | 1.92 |
| 24 | IP_67 | 20 | 1 | -1 | 227.822 | -3.27 | -3.41 | -3.26 |
| 25 | IP_68 | 137 | 1 | -1 | 239.300 | -0.31 | -0.31 | -0.31 |
| 26 | IP_70 | 22 | 1 | -1 | 294.459 | -0.75 | -0.75 | -0.75 |
| 27 | IP_71 | 25 | 1 | -1 | 264.585 | -4.10 | -4.13 | -4.09 |
| 28 | IP_72 | 26 | 1 | -1 | 243.709 | -4.53 | -4.56 | -4.52 |
| 29 | IP_73 | 30 | 1 | -1 | 322.986 | -1.29 | -1.29 | -1.29 |
| 30 | IP_74 | 34 | 1 | -1 | 359.365 | 0.43 | 0.43 | 0.43 |
| 31 | IP_75 | 37 | 1 | -1 | 277.727 | 7.37 | 7.37 | 7.37 |
| 32 | IP_76 | 43 | 1 | -1 | 242.854 | -2.02 | -2.02 | -2.02 |
| 33 | IP_77 | 44 | 1 | -1 | 215.737 | 2.10 | 2.11 | 2.09 |
| 34 | IP_78 | 45 | 1 | -1 | 265.083 | -6.52 | -6.52 | -6.53 |
| 35 | IP_79 | 51 | 1 | -1 | 291.699 | -5.07 | -5.06 | -5.07 |
| 36 | IP_80 | 48 | 1 | -1 | 261.153 | -1.61 | -1.61 | -1.61 |
| MD | -0.22 | -0.22 | -0.23 | |||||
| MAD | 3.12 | 3.12 | 3.12 | |||||
| RMSD | 3.94 | 3.94 | 3.95 | |||||