Density functional: MPW1KCIS
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 | 1.60 | 2.03 | 1.60 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -3.79 | 3.08 | 7.57 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 10.38 | 10.35 | 10.65 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 20.32 | 5.00 | 4.47 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 4.67 | 4.07 | 0.06 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 18.72 | 17.56 | 18.44 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 6.73 | 4.42 | 2.31 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -24.33 | -24.43 | -35.30 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 14.64 | 6.57 | -20.16 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 0.84 | -0.03 | 0.31 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 1.43 | 0.46 | -1.31 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 5.07 | 3.09 | 2.42 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -15.69 | -8.46 | -1.48 |
| MD | 3.12 | 1.82 | -0.80 | |||||||||
| MAD | 9.86 | 6.89 | 8.16 | |||||||||
| RMSD | 12.51 | 9.65 | 13.01 | |||||||||