Density functional: B3LYP
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 | -1.76 | -1.76 | -1.76 | ||
| 2 | li+ | li | 1 | -1 | 123.3 | 4.67 | 4.67 | 4.67 |
| 3 | be+ | be | 1 | -1 | 214.9 | -6.71 | -6.71 | -6.71 |
| 4 | b+ | b | 1 | -1 | 190.4 | 9.23 | 9.23 | 9.23 |
| 5 | c+ | c | 1 | -1 | 259.6 | 4.56 | 4.56 | 4.56 |
| 6 | n+ | n | 1 | -1 | 335.3 | 0.63 | 0.63 | 0.63 |
| 7 | o+ | o | 1 | -1 | 313.8 | 9.59 | 9.59 | 9.59 |
| 8 | f+ | f | 1 | -1 | 401.7 | 4.42 | 4.42 | 4.42 |
| 9 | na+ | na | 1 | -1 | 118.5 | 4.82 | 4.82 | 4.82 |
| 10 | mg+ | mg | 1 | -1 | 176.3 | -0.06 | -0.06 | -0.06 |
| 11 | al+ | al | 1 | -1 | 138 | -0.84 | -0.84 | -0.84 |
| 12 | si+ | si | 1 | -1 | 188 | -2.83 | -2.83 | -2.83 |
| 13 | p+ | p | 1 | -1 | 241.9 | -4.47 | -4.47 | -4.47 |
| 14 | s+ | s | 1 | -1 | 239 | 2.08 | 2.08 | 2.08 |
| 15 | cl+ | cl | 1 | -1 | 299.1 | -0.13 | -0.13 | -0.13 |
| 16 | IP_59 | 8 | 1 | -1 | 296.339 | -5.71 | -5.77 | -5.71 |
| 17 | IP_60 | 11 | 1 | -1 | 235.69 | -2.25 | -2.27 | -2.24 |
| 18 | IP_61 | 12 | 1 | -1 | 300.917 | 3.48 | 3.48 | 3.48 |
| 19 | IP_62 | 13 | 1 | -1 | 292.648 | -3.03 | -3.04 | -3.03 |
| 20 | IP_63 | 14 | 1 | -1 | 371.311 | -1.94 | -1.94 | -1.94 |
| 21 | IP_64 | 18 | 1 | -1 | 255.387 | -4.31 | -4.20 | -4.58 |
| 22 | IP_65 | IP_n65 | 1 | -1 | 234.107 | -1.79 | -1.79 | -1.79 |
| 23 | IP_66 | 19 | 1 | -1 | 226.367 | 0.30 | 0.30 | 0.30 |
| 24 | IP_67 | 20 | 1 | -1 | 227.822 | -3.27 | -3.41 | -3.25 |
| 25 | IP_68 | 137 | 1 | -1 | 239.300 | -0.17 | -0.17 | -0.17 |
| 26 | IP_70 | 22 | 1 | -1 | 294.459 | -2.90 | -2.90 | -2.90 |
| 27 | IP_71 | 25 | 1 | -1 | 264.585 | -6.91 | -6.94 | -6.90 |
| 28 | IP_72 | 26 | 1 | -1 | 243.709 | -7.17 | -7.21 | -7.16 |
| 29 | IP_73 | 30 | 1 | -1 | 322.986 | 1.33 | 1.33 | 1.33 |
| 30 | IP_74 | 34 | 1 | -1 | 359.365 | 3.03 | 3.03 | 3.03 |
| 31 | IP_75 | 37 | 1 | -1 | 277.727 | 8.52 | 8.52 | 8.52 |
| 32 | IP_76 | 43 | 1 | -1 | 242.854 | 2.72 | 2.72 | 2.72 |
| 33 | IP_77 | 44 | 1 | -1 | 215.737 | 1.89 | 1.90 | 1.89 |
| 34 | IP_78 | 45 | 1 | -1 | 265.083 | -5.56 | -5.55 | -5.56 |
| 35 | IP_79 | 51 | 1 | -1 | 291.699 | -4.01 | -4.01 | -4.01 |
| 36 | IP_80 | 48 | 1 | -1 | 261.153 | -0.54 | -0.54 | -0.54 |
| MD | -0.14 | -0.15 | -0.15 | |||||
| MAD | 3.55 | 3.55 | 3.55 | |||||
| RMSD | 4.37 | 4.38 | 4.38 | |||||