Table 2 Percentages of the 5f and 6d atomic orbitals of the U atom that are active in the intermolecular interaction
From: Structural and electronic properties of uranium-encapsulated Au14 cage
| Â | Uranium | Au14 | ||
|---|---|---|---|---|
U@Au14 (Triplet) | 5f | 6d | 6s | 5d |
HOMO | 84.69% | 0% | 0% | 0% |
HOMO | 89.33% | 0% | 0% | 0% |
HOMOα-1 | 0%[1] | 9.87% | 32.76% | 17.17% |
HOMOα-2 | 0% | 10.64% | 30.15% | 16.70% |
HOMOα-3 | 0% | 9.36% | 32.42% | 12.52% |
HOMOα-4 | 0% | 10.52% | 32.86% | 10.41% |
HOMOα-5 | 0% | 9.24% | 28.71% | 18.96% |
HOMOβ-1 | 0% | 9.17% | 33.13% | 16.69% |
HOMOβ-2 | 0% | 9.26% | 30.70% | 15.64% |
HOMOβ-3 | 0% | 8.91% | 32.39% | 14.27% |
HOMOβ-4 | 0% | 9.85% | 32.87% | 11.45% |
HOMOβ-5 | 0% | 8.73% | 29.52% | 18.56% |
