Density functional: RPBE
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 | 2.67 | 3.26 | 2.49 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -8.41 | -2.34 | 12.13 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.77 | 13.64 | 14.45 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 27.48 | 7.45 | 4.95 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 14.05 | 11.84 | 4.91 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 15.28 | 14.09 | 16.31 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 11.99 | 7.92 | 2.73 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -18.75 | -18.99 | -40.14 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 24.93 | 14.92 | -24.43 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 1.67 | 0.31 | -0.17 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 10.97 | 8.91 | 4.30 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 15.38 | 11.75 | 9.42 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -28.84 | -18.64 | -14.13 |
| MD | 6.32 | 4.16 | -0.55 | |||||||||
| MAD | 14.94 | 10.31 | 11.58 | |||||||||
| RMSD | 17.01 | 11.79 | 15.69 | |||||||||