Table 1. EDA results at ZORA-BP86-D3/TZ2P for [Pt(ZnH)n] (n = 6 and 8) with the fragments M(s0d10) and (ZnH)n in the Singlet State.
| compound | Pt(ZnH)6 | Pt(ZnH)8 | Pt(ZnH)8a |
|---|---|---|---|
| ΔEint | –234.1 | –288.9 | –279.0 |
| ΔEPauli | 434.7 | 468.8 | 486.0 |
| ΔEelstatb | –518.4 (77.5%) | –575.6 (76.0%) | –583.4 (76.3%) |
| ΔEorbb | –145.5 (21.8%) | –175.2 (23.1%) | –181.6 (23.7%) |
| ΔEdispb | –4.8 (0.7%) | –6.9 (0.9%) | |
| q(Pt)c | –0.21 | –0.21 |
a
Energy values (kcal/mol) taken from ref (17b).
b
Percentage values in parentheses give the contributions to the total attractive energy ΔEelstat + ΔEorb + ΔEdisp.
c
Computed Hirshfeld charges at the platinum center.