Density functional: BMK
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 | ISO_E36 | ISO_P36 | 1 | -1 | -1.0 | 1.76 | 2.17 | 1.81 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 8.90 | 15.54 | 14.97 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 4.37 | 4.34 | 4.49 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 3.54 | -10.68 | -7.34 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -5.23 | -5.83 | -7.22 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 13.18 | 12.09 | 12.48 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 0.90 | -1.27 | -1.41 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | 8.91 | 8.82 | 4.87 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | -1.23 | -8.85 | -20.85 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -19.97 | -20.82 | -19.81 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -11.68 | -12.59 | -12.98 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -10.70 | -12.57 | -12.05 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -30.24 | -23.46 | -19.83 |
| MD | -2.88 | -4.09 | -4.84 | |||||||||
| MAD | 9.28 | 10.69 | 10.78 | |||||||||
| RMSD | 12.28 | 12.46 | 12.62 | |||||||||