Density functional: PW91
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(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | ISO_E36 | ISO_P36 | 1 | -1 | -1.0 | 2.48 | 2.53 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 0.37 | 2.26 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.91 | 13.96 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 16.26 | 9.49 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 8.31 | 7.56 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 15.41 | 14.97 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 5.83 | 4.53 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -30.77 | -31.73 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 4.73 | -1.22 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 1.28 | 1.41 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 2.02 | 1.35 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 6.47 | 5.71 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -21.20 | -17.28 |
| MD | 1.93 | 1.04 | |||||||||
| MAD | 9.93 | 8.77 | |||||||||
| RMSD | 13.22 | 12.22 | |||||||||