Density functional: BHLYP
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 | -1.92 | -1.92 | -1.92 | ||
2 | li+ | li | 1 | -1 | 123.3 | 3.88 | 3.88 | 3.88 |
3 | be+ | be | 1 | -1 | 214.9 | -8.23 | -8.23 | -8.23 |
4 | b+ | b | 1 | -1 | 190.4 | 7.35 | 7.35 | 7.35 |
5 | c+ | c | 1 | -1 | 259.6 | 2.14 | 2.14 | 2.14 |
6 | n+ | n | 1 | -1 | 335.3 | -2.43 | -2.43 | -2.43 |
7 | o+ | o | 1 | -1 | 313.8 | 3.03 | 3.03 | 3.03 |
8 | f+ | f | 1 | -1 | 401.7 | -2.71 | -2.71 | -2.71 |
9 | na+ | na | 1 | -1 | 118.5 | 3.15 | 3.15 | 3.15 |
10 | mg+ | mg | 1 | -1 | 176.3 | -2.20 | -2.20 | -2.20 |
11 | al+ | al | 1 | -1 | 138 | -1.76 | -1.76 | -1.76 |
12 | si+ | si | 1 | -1 | 188 | -3.97 | -3.97 | -3.97 |
13 | p+ | p | 1 | -1 | 241.9 | -5.47 | -5.47 | -5.47 |
14 | s+ | s | 1 | -1 | 239 | -0.10 | -0.10 | -0.10 |
15 | cl+ | cl | 1 | -1 | 299.1 | -2.24 | -2.24 | -2.24 |
16 | IP_59 | 8 | 1 | -1 | 296.339 | -4.03 | -4.08 | -4.03 |
17 | IP_60 | 11 | 1 | -1 | 235.69 | -7.33 | -7.35 | -7.33 |
18 | IP_61 | 12 | 1 | -1 | 300.917 | -3.12 | -3.12 | -3.12 |
19 | IP_62 | 13 | 1 | -1 | 292.648 | -8.68 | -8.68 | -8.68 |
20 | IP_63 | 14 | 1 | -1 | 371.311 | -8.61 | -8.61 | -8.61 |
21 | IP_64 | 18 | 1 | -1 | 255.387 | -2.73 | -2.63 | -2.95 |
22 | IP_65 | IP_n65 | 1 | -1 | 234.107 | -2.49 | -2.49 | -2.49 |
23 | IP_66 | 19 | 1 | -1 | 226.367 | -0.25 | -0.26 | -0.25 |
24 | IP_67 | 20 | 1 | -1 | 227.822 | -6.18 | -6.29 | -6.17 |
25 | IP_68 | 137 | 1 | -1 | 239.300 | -2.36 | -2.36 | -2.36 |
26 | IP_70 | 22 | 1 | -1 | 294.459 | -4.89 | -4.89 | -4.89 |
27 | IP_71 | 25 | 1 | -1 | 264.585 | -10.77 | -10.80 | -10.77 |
28 | IP_72 | 26 | 1 | -1 | 243.709 | -11.04 | -11.07 | -11.03 |
29 | IP_73 | 30 | 1 | -1 | 322.986 | 2.79 | 2.79 | 2.79 |
30 | IP_74 | 34 | 1 | -1 | 359.365 | 11.35 | 11.35 | 11.35 |
31 | IP_75 | 37 | 1 | -1 | 277.727 | 11.35 | 11.35 | 11.35 |
32 | IP_76 | 43 | 1 | -1 | 242.854 | 4.36 | 4.36 | 4.36 |
33 | IP_77 | 44 | 1 | -1 | 215.737 | 4.58 | 4.58 | 4.57 |
34 | IP_78 | 45 | 1 | -1 | 265.083 | -2.18 | -2.18 | -2.19 |
35 | IP_79 | 51 | 1 | -1 | 291.699 | -2.44 | -2.44 | -2.44 |
36 | IP_80 | 48 | 1 | -1 | 261.153 | -0.94 | -0.94 | -0.95 |
MD | -1.53 | -1.53 | -1.54 | |||||
MAD | 4.53 | 4.53 | 4.53 | |||||
RMSD | 5.53 | 5.54 | 5.53 |