Table 5.
Energy decomposition analysis (EDA) results of the H3SiNgNSi and HSiNgNSi molecules studied at the revPBE-D3/TZ2P//MP2/def2-QZVPPD level. All of the energy terms are in kcal/mol.
| Compounds | Fragments | ΔEint | ΔEpauli | ΔEelstat | ΔEorb | ΔEdisp |
|---|---|---|---|---|---|---|
| H3SiXeNSi | [H3Si] + [XeNSi] | −46.0 | 210.4 | −82.0 (32.0%) | −172.6 (67.3%) | −1.7 (0.7%) |
| [H3SiXe]+ + [NSi]− | −128.1 | 111.6 | −159.4 (66.5%) | −78.6 (32.8%) | −1.7 (0.7%) | |
| H3SiRnNSi | [H3Si] + [RnNSi] | −49.9 | 198.8 | −80.0 (32.2%) | −166.9 (67.1%) | −1.8 (0.7%) |
| [H3SiRn]+ + [NSi]− | −132.9 | 113.0 | −166.6 (67.7%) | −77.4 (31.5%) | −1.9 (0.8%) | |
| HSiXeNSi | [HSi] + [XeNSi] | −37.8 | 169.6 | −51.0 (24.6%) | −155.4 (74.9%) | −1.0 (0.5%) |
| [HSiXe]+ + [NSi]− | −120.4 | 103.4 | −148.0 (66.2%) | −74.0 (33.1%) | −1.7 (0.8%) | |
| HSiRnNSi | [HSi] + [RnNSi] | −41.0 | 163.9 | −50.9 (24.8%) | −153.0 (74.7%) | −1.1 (0.5%) |
| [HSiRn]+ + [NSi]− | −123.7 | 105.3 | −154.4 (67.4%) | −72.7 (31.7%) | −1.9 (0.8%) |
(The percentage values within the parentheses show the contribution towards the total attractive interaction ΔEelstat + ΔEorb + ΔEdisp).