Density functional: B1B95
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 | 0.73 | 1.08 | 0.78 | ||||
| 2 | c20cage | c20bowl | -1 | 1 | -7.7 | 5.40 | 10.82 | 11.86 | ||||
| 3 | heptatriyne | heptahexaene | 1 | -1 | -15.2 | 8.09 | 8.06 | 8.22 | ||||
| 4 | tmethen | omcb | -2 | 1 | -18.8 | 12.78 | -0.11 | 1.57 | ||||
| 5 | ISO_E35 | ISO_P35 | 1 | -1 | -22.9 | -6.08 | -6.52 | -8.33 | ||||
| 6 | carbooxo2 | carbooxo1 | -1 | 1 | -25.7 | 22.46 | 21.52 | 21.84 | ||||
| 7 | ethen | ch2n2 | 13dip | -1 | -1 | 1 | -38.9 | 5.71 | 3.81 | 3.16 | ||
| 8 | be4 | be | 1 | -4 | -92.0 | -13.06 | -13.14 | -17.29 | ||||
| 9 | s2 | s8 | -4 | 1 | -106.0 | 14.84 | 8.23 | -3.97 | ||||
| 10 | ISO_C8H8_1 | ISO_C8H8_41 | -1 | 1 | 109.92 | -7.30 | -7.97 | -7.28 | ||||
| 11 | o3 | c2h2 | o3_c2h2_add | -1 | -1 | 1 | -65.3 | -4.09 | -4.89 | -5.55 | ||
| 12 | o3 | c2h4 | o3_c2h4_add | -1 | -1 | 1 | -58.7 | -1.26 | -2.88 | -2.77 | ||
| 13 | C6Cl6 | HCL | C6H6 | CL2 | -1 | -6 | 1 | 6 | 152.6 | -15.95 | -9.97 | -5.92 |
| MD | 1.71 | 0.62 | -0.28 | |||||||||
| MAD | 9.06 | 7.62 | 7.58 | |||||||||
| RMSD | 10.92 | 9.36 | 9.64 | |||||||||