Density functional: OPBE
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 | 2.33 | 3.27 | 2.64 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 34.86 | 45.36 | 56.86 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.97 | 13.78 | 14.39 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 24.89 | -6.29 | -8.72 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -22.17 | -26.00 | -30.89 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 40.50 | 38.26 | 39.69 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 4.42 | -2.22 | -6.24 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -23.35 | -23.83 | -34.04 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 13.81 | -3.18 | -25.56 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -26.47 | -28.22 | -27.05 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 7.59 | 4.08 | 0.82 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 12.56 | 6.58 | 5.63 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -13.83 | 3.52 | 9.66 |
| MD | 5.31 | 1.93 | -0.22 | |||||||||
| MAD | 18.52 | 15.74 | 20.17 | |||||||||
| RMSD | 21.54 | 21.28 | 25.96 | |||||||||