Density functional: B3PW91
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 | 1.38 | 1.77 | 1.49 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -2.10 | 2.72 | 6.75 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 9.05 | 9.05 | 9.22 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 18.51 | 2.50 | 2.38 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 1.47 | 0.48 | -1.65 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 17.87 | 16.61 | 16.93 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 4.46 | 2.06 | 0.67 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -15.95 | -16.03 | -20.33 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 17.79 | 9.99 | -3.13 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -0.04 | -0.94 | -0.11 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -3.21 | -4.20 | -5.36 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 0.00 | -2.03 | -2.29 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -18.43 | -11.64 | -5.98 |
| MD | 2.37 | 0.79 | -0.11 | |||||||||
| MAD | 8.48 | 6.16 | 5.87 | |||||||||
| RMSD | 11.41 | 8.29 | 8.42 | |||||||||