Density functional: B98
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 | 1.38 | 1.75 | 1.39 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -12.78 | -6.86 | -4.95 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 8.93 | 8.91 | 9.11 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 17.79 | 5.47 | 6.05 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 13.75 | 13.16 | 10.74 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 5.14 | 4.18 | 4.77 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 5.05 | 3.14 | 2.06 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -0.80 | -0.88 | -8.16 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 15.28 | 8.58 | -9.93 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 5.48 | 4.70 | 5.27 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -4.26 | -5.05 | -6.05 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -1.39 | -3.04 | -3.16 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -26.92 | -20.96 | -16.25 |
| MD | 2.05 | 1.01 | -0.70 | |||||||||
| MAD | 9.15 | 6.67 | 6.76 | |||||||||
| RMSD | 11.80 | 8.46 | 7.80 | |||||||||