Density functional: B2PLYP
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 | 0.88 | 1.06 | 0.92 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -11.52 | -8.85 | -7.52 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 2.79 | 2.78 | 2.87 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 14.10 | 6.38 | 6.79 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 13.90 | 13.68 | 12.48 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 0.69 | 0.18 | 0.28 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 7.60 | 6.52 | 5.92 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -6.24 | -6.29 | -8.55 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 20.58 | 16.85 | 10.09 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 12.62 | 12.29 | 12.60 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 5.37 | 4.90 | 4.41 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 6.11 | 5.18 | 5.10 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -10.97 | -7.51 | -5.03 |
| MD | 4.30 | 3.63 | 3.10 | |||||||||
| MAD | 8.72 | 7.11 | 6.35 | |||||||||
| RMSD | 10.38 | 8.50 | 7.37 | |||||||||