Density functional: B97-2
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 | 1.33 | 1.79 | 1.24 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -4.99 | 2.41 | 9.50 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 8.66 | 8.63 | 9.05 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 20.40 | 3.92 | 2.20 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 3.05 | 2.40 | -3.30 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 20.43 | 19.19 | 20.61 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 5.56 | 3.08 | -0.21 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -13.31 | -13.42 | -30.61 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 18.08 | 9.40 | -28.02 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 1.44 | 0.50 | 0.33 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -1.19 | -2.23 | -4.92 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 1.80 | -0.33 | -1.68 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -16.55 | -8.77 | -2.43 |
| MD | 3.44 | 2.04 | -2.17 | |||||||||
| MAD | 8.98 | 5.85 | 8.78 | |||||||||
| RMSD | 11.64 | 8.00 | 13.50 | |||||||||