Density functional: X3LYP
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 | -2.69 | -2.69 | -2.69 | ||
| 2 | li+ | li | 1 | -1 | 123.3 | 4.58 | 4.58 | 4.58 |
| 3 | be+ | be | 1 | -1 | 214.9 | -6.90 | -6.90 | -6.90 |
| 4 | b+ | b | 1 | -1 | 190.4 | 8.73 | 8.73 | 8.73 |
| 5 | c+ | c | 1 | -1 | 259.6 | 4.05 | 4.05 | 4.05 |
| 6 | n+ | n | 1 | -1 | 335.3 | 0.04 | 0.04 | 0.04 |
| 7 | o+ | o | 1 | -1 | 313.8 | 8.88 | 8.88 | 8.88 |
| 8 | f+ | f | 1 | -1 | 401.7 | 3.73 | 3.73 | 3.73 |
| 9 | na+ | na | 1 | -1 | 118.5 | 4.91 | 4.91 | 4.91 |
| 10 | mg+ | mg | 1 | -1 | 176.3 | 0.00 | 0.00 | 0.00 |
| 11 | al+ | al | 1 | -1 | 138 | -1.32 | -1.32 | -1.32 |
| 12 | si+ | si | 1 | -1 | 188 | -3.30 | -3.30 | -3.30 |
| 13 | p+ | p | 1 | -1 | 241.9 | -4.95 | -4.95 | -4.95 |
| 14 | s+ | s | 1 | -1 | 239 | 1.57 | 1.57 | 1.57 |
| 15 | cl+ | cl | 1 | -1 | 299.1 | -0.58 | -0.58 | -0.58 |
| 16 | IP_59 | 8 | 1 | -1 | 296.339 | -6.09 | -6.15 | -6.09 |
| 17 | IP_60 | 11 | 1 | -1 | 235.69 | -2.79 | -2.81 | -2.79 |
| 18 | IP_61 | 12 | 1 | -1 | 300.917 | 2.83 | 2.83 | 2.83 |
| 19 | IP_62 | 13 | 1 | -1 | 292.648 | -3.63 | -3.63 | -3.63 |
| 20 | IP_63 | 14 | 1 | -1 | 371.311 | -2.61 | -2.61 | -2.61 |
| 21 | IP_64 | 18 | 1 | -1 | 255.387 | -4.60 | -4.51 | -4.86 |
| 22 | IP_65 | IP_n65 | 1 | -1 | 234.107 | -2.21 | -2.21 | -2.21 |
| 23 | IP_66 | 19 | 1 | -1 | 226.367 | -0.05 | -0.06 | -0.05 |
| 24 | IP_67 | 20 | 1 | -1 | 227.822 | -3.72 | -3.87 | -3.71 |
| 25 | IP_68 | 137 | 1 | -1 | 239.300 | -0.60 | -0.60 | -0.60 |
| 26 | IP_70 | 22 | 1 | -1 | 294.459 | -3.32 | -3.32 | -3.32 |
| 27 | IP_71 | 25 | 1 | -1 | 264.585 | -7.29 | -7.31 | -7.28 |
| 28 | IP_72 | 26 | 1 | -1 | 243.709 | -7.53 | -7.56 | -7.52 |
| 29 | IP_73 | 30 | 1 | -1 | 322.986 | 1.15 | 1.15 | 1.15 |
| 30 | IP_74 | 34 | 1 | -1 | 359.365 | 3.20 | 3.20 | 3.20 |
| 31 | IP_75 | 37 | 1 | -1 | 277.727 | 8.38 | 8.38 | 8.38 |
| 32 | IP_76 | 43 | 1 | -1 | 242.854 | -5.18 | -5.18 | -5.18 |
| 33 | IP_77 | 44 | 1 | -1 | 215.737 | 1.73 | 1.73 | 1.72 |
| 34 | IP_78 | 45 | 1 | -1 | 265.083 | -5.74 | -5.73 | -5.75 |
| 35 | IP_79 | 51 | 1 | -1 | 291.699 | -4.25 | -4.25 | -4.25 |
| 36 | IP_80 | 48 | 1 | -1 | 261.153 | -0.88 | -0.88 | -0.88 |
| MD | -0.73 | -0.74 | -0.74 | |||||
| MAD | 3.72 | 3.73 | 3.73 | |||||
| RMSD | 4.48 | 4.49 | 4.49 | |||||