Density functional: OLYP
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 | 2.64 | 3.60 | 2.90 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -3.50 | 6.05 | 19.14 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.80 | 13.59 | 14.28 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 35.22 | 5.22 | 2.75 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 9.53 | 4.60 | 0.18 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 21.38 | 18.87 | 21.02 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 14.03 | 6.55 | 2.74 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -8.29 | -9.03 | -20.38 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 33.50 | 16.22 | -6.83 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -1.82 | -2.64 | -2.35 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 12.76 | 8.45 | 5.27 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 17.36 | 10.59 | 9.91 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -27.58 | -9.43 | -4.45 |
| MD | 9.15 | 5.59 | 3.40 | |||||||||
| MAD | 15.49 | 8.83 | 8.63 | |||||||||
| RMSD | 18.84 | 10.02 | 11.26 | |||||||||