Density functional: mPWLYP
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 | 2.77 | 3.01 | 2.86 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -36.27 | -33.84 | -31.27 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.73 | 13.73 | 13.83 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 30.52 | 19.97 | 19.58 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 37.64 | 37.11 | 35.85 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | -2.04 | -2.80 | -2.73 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 16.62 | 15.12 | 14.23 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -11.23 | -11.28 | -13.58 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 29.96 | 25.06 | 17.65 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 22.92 | 22.50 | 22.96 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 9.15 | 8.50 | 7.84 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 13.35 | 12.06 | 11.91 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -36.80 | -32.40 | -29.22 |
| MD | 6.95 | 5.90 | 5.38 | |||||||||
| MAD | 20.23 | 18.26 | 17.19 | |||||||||
| RMSD | 23.71 | 21.27 | 19.88 | |||||||||