Calculated estimations for average Cu and N character per holea.
| 3-OtBub | 3-tBub,d | 3-OtBuc | 3-tBuc | (ArFL)Cu(NC6F5)c | |
|---|---|---|---|---|---|
| Calculated average Cu 3d character per hole | 27% | 21% | 26% | 35% | 24% |
| Calculated average NAr 2p character per hole | 43% | 44% | 44% | 37% | 39% |
a
Only configurations contributing greater than 1% to the ground state are considered.
b
Coordinates employed from truncated solid-state structure.
c
Coordinates employed from truncated geometry optimized structure.
d
Average Cu 3d and NAr 2p character per hole estimated from the two major configurations previously published.