Density functional: revPBE
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 | 2.64 | 3.23 | 2.83 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | -6.26 | 1.34 | 5.71 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 13.77 | 13.71 | 13.99 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 27.08 | 6.05 | 6.44 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | 12.01 | 10.61 | 7.50 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 16.29 | 14.93 | 15.43 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 11.54 | 8.00 | 5.95 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -19.42 | -19.56 | -24.89 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 23.40 | 13.80 | 0.37 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | 0.70 | -0.68 | 0.35 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | 10.15 | 8.61 | 6.83 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | 14.65 | 11.68 | 11.12 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -27.85 | -19.14 | -13.87 |
| MD | 6.06 | 4.04 | 2.90 | |||||||||
| MAD | 14.29 | 10.10 | 8.87 | |||||||||
| RMSD | 16.48 | 11.72 | 11.06 | |||||||||