Density functional: MPW1B95
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 | 0.38 | 0.59 | 0.41 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 8.21 | 11.29 | 10.71 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 6.81 | 6.80 | 6.87 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 8.13 | 0.06 | 2.10 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -9.65 | -9.86 | -10.46 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 23.05 | 22.48 | 22.64 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 2.47 | 1.32 | 1.32 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -13.93 | -13.98 | -15.66 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 10.46 | 6.49 | 1.01 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -8.34 | -8.70 | -8.15 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -8.63 | -9.11 | -9.25 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -6.25 | -7.23 | -6.91 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -12.25 | -8.60 | -6.95 |
| MD | 0.04 | -0.65 | -0.95 | |||||||||
| MAD | 9.12 | 8.19 | 7.88 | |||||||||
| RMSD | 10.55 | 10.00 | 9.94 | |||||||||