Table 2. Hybrid RPA:PBE(+D) Adsorption Energies, ΔEHL:LL,CPC(pbc), for CH4/Pt(111) with RPA as High-Level (HL) and Different Dispersion Approaches as the Low-Level (LL) Methodsa.
| ΔE/ kJ mol–1 | PBE | PBE + MBD | PBE + dDsC | PBE + D3 | PBE + D2 |
|---|---|---|---|---|---|
| ΔELL(pbc) | –1.8 | –13.6 | –18.1 | –22.3 | –28.5 |
| ΔELL, CPC(C) | –0.1 | –10.3 | –12.0 | –16.8 | –23.8 |
| ΔEdisp(C) | - | –10.2 | –11.8 | –16.6 | –23.7 |
| ΔEHL,CPC(C) | -12.6 | -12.6 | -12.6 | -12.6 | -12.6 |
| ΔHLCPC(C) | –12.5 | –2.4 | –0.7 | 4.1 | 11.2 |
| ΔLR(pbc,C) | -1.7 | -3.3 | -6.2 | -5.5 | -4.7 |
| ΔEHL:LL,CPC(pbc)b | –14.3 | –16.0 | –18.8 | –18.1 | –17.3 |
| ΔERPA(pbc)c | –13.8 | ||||
| ΔEobs.29,35 | –15.6 | ||||