𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Density Functional Theory Calculations of the Electron Paramagnetic Resonance Parameters for VO 2+ Complexes

✍ Scribed by Saladino, Alexander C.; Larsen, Sarah C.


Book ID
120247269
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
100 KB
Volume
107
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Difficulties in the calculation of elect
✍ H.U. Suter; V. Pleß; M. Ernzerhof; B. Engels πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 702 KB

Density functional theory is applied to the calculation of the isotropic hyperfine coupling constants in some small rt~&~ules. Various functionals are tested. The agreement of the calculated values to experimental data and values obtained from sophisticated ab initio methods depends on the function