Density functional: B3P86
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 | 1.23 | 1.50 | 1.31 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -2.99 | -0.06 | 2.18 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 9.22 | 9.22 | 9.33 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 16.09 | 4.10 | 4.40 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 3.71 | 2.95 | 1.93 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 15.86 | 14.94 | 15.06 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 3.45 | 1.69 | 1.04 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -14.63 | -14.69 | -17.24 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 16.10 | 10.46 | 1.48 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 2.25 | 1.63 | 2.42 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -4.77 | -5.51 | -6.08 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -1.63 | -3.13 | -3.06 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -17.00 | -12.08 | -8.07 |
| MD | 2.07 | 0.85 | 0.36 | |||||||||
| MAD | 8.38 | 6.30 | 5.66 | |||||||||
| RMSD | 10.47 | 8.10 | 7.65 | |||||||||