Density functional: B1LYP
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 | 1.31 | 1.68 | 1.38 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -32.03 | -26.89 | -22.14 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 7.93 | 7.91 | 8.13 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 26.24 | 11.54 | 10.81 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 24.88 | 24.39 | 21.36 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 2.37 | 1.38 | 1.62 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 10.94 | 8.85 | 7.22 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | 0.59 | 0.51 | -6.28 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 36.07 | 28.88 | 7.62 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 18.72 | 18.08 | 18.62 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -1.04 | -1.94 | -3.22 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 1.58 | -0.22 | -0.64 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -28.82 | -22.20 | -14.22 |
| MD | 5.29 | 4.00 | 2.33 | |||||||||
| MAD | 14.81 | 11.88 | 9.48 | |||||||||
| RMSD | 19.63 | 15.82 | 11.91 | |||||||||