Density functional: X3LYP
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 | 1.43 | 1.73 | 1.48 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -27.64 | -23.91 | -19.74 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 8.70 | 8.70 | 8.86 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 23.75 | 10.91 | 10.79 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 22.88 | 22.01 | 20.07 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 3.76 | 2.80 | 3.12 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 9.76 | 7.80 | 6.68 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -4.53 | -4.58 | -9.89 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 29.47 | 24.61 | 6.94 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 17.06 | 16.19 | 17.00 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -1.56 | -2.28 | -3.35 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 1.27 | -0.23 | -0.56 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -26.74 | -22.93 | -14.98 |
| MD | 4.43 | 3.14 | 2.03 | |||||||||
| MAD | 13.73 | 11.44 | 9.50 | |||||||||
| RMSD | 17.40 | 14.52 | 11.48 | |||||||||