Table 3. Breakdown of the t and e Reductions Found by Taking the Sum of the Löwdin d Populations for the QROsa.
compound | t | e | average |
---|---|---|---|
FeF63– | 270.3 (90.1%) | 156.4 (78.2%) | 426.7 (85.3%) |
FeCl63– | 264.8 (88.3%) | 135.0 (67.5%) | 399.8 (80.0%) |
FeBr63– | 263.7 (87.9%) | 127.4 (63.7%) | 391.1 (78.2%) |
Fe(SAr)41– | 183.2 (61.1%) | 161.5 (80.8%) | 344.7 (68.9%) |
Values in parentheses are the average per d orbital.