Interaction energies, ΔH(0 K), of diamantane clusters in kcal mol−1 a,b.
| Level of theory | CL2 | CL13 | CL19 |
|---|---|---|---|
| GFN2-xTB | −6.0 | −72.6 | −114.4 |
| HF-3c | −7.6 | −94.6 | −149.4 |
| PBEh-3c | −8.1 | −102.0 | −152.8 |
| B3LYP-gCP-D3(BJ)/def2-TZVPP | −8.4 | −96.8 | −149.5 |
| B3LYP-gCP-D3(BJ)-ABC/def2-TZVPP | −8.0 | −87.7 | −135.4 |
| ωB97X-gCP-D3(BJ)/def2-TZVPP | −6.6 | −93.3 | −144.5 |
| TightPNO-DLPNO-CCSD(T)/cc-pVTZ | −7.5 | n.d. | n.d. |
a
Interaction energies are defined as a difference between the energy of the cluster and the energy of the corresponding number of diamantane moieties.
b
ZPVE taken from GFN2-xTB computations.