Density functional: mPWPW91
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 | 2.55 | 2.91 | 2.63 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -2.80 | 2.34 | 5.96 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.84 | 13.82 | 14.02 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 20.81 | 6.11 | 6.07 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 9.81 | 9.32 | 6.62 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 15.23 | 14.24 | 14.52 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 8.19 | 6.10 | 4.56 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -26.31 | -26.39 | -31.44 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 11.85 | 4.66 | -10.02 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 1.79 | 1.14 | 1.64 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 4.54 | 3.65 | 2.43 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 9.09 | 7.29 | 6.89 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -24.09 | -17.47 | -11.88 |
| MD | 3.42 | 2.13 | 0.92 | |||||||||
| MAD | 11.61 | 8.88 | 9.13 | |||||||||
| RMSD | 14.01 | 11.30 | 11.89 | |||||||||