| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5393080 | Computational and Theoretical Chemistry | 2015 | 31 Pages |
Abstract
Values for the enthalpy difference between high and low spin states (kJ/mol) estimated with 75 established density functionals (blue), 12 favored functionals (red), and ÏB97XD (green), for a truncated model of a four-coordinate crossover system TpFe(II)NPh3 (Tp = trispyrazolylborate). Recommended functionals have a systematic error favoring the high spin state of about 25 kJ/mol. The ÏB97XD functional can be recommended for such studies.42
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Erdi A. Bleda, Carl Trindle, Zikri Altun,