Density functional: MPWB1K
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 | -0.24 | -0.04 | -0.22 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 11.52 | 14.51 | 14.06 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 3.98 | 3.96 | 4.04 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 4.41 | -3.09 | -1.53 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -16.74 | -16.94 | -17.55 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 25.29 | 24.75 | 24.88 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | -1.44 | -2.52 | -2.57 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -9.92 | -9.97 | -11.76 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 9.94 | 6.18 | 0.09 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -11.10 | -11.45 | -10.90 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -15.01 | -15.46 | -15.63 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -13.47 | -14.39 | -14.12 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -7.52 | -4.10 | -2.13 |
| MD | -1.56 | -2.20 | -2.56 | |||||||||
| MAD | 10.04 | 9.80 | 9.19 | |||||||||
| RMSD | 12.00 | 12.00 | 11.95 | |||||||||