Ab initio and coupled-perturbed density functional theory estimation of zero-field splittings in Mn^II transition metal complexes

Chemical Compounds

• CASSCF Calculation 100%
• Zero Field Splitting 91%
• Hartree-Fock Calculation 60%
• Perturbation Theory 57%
• Transition Element 53%
• Density Functional Theory 46%
• Spin-Orbit Coupling 30%
• Coordination Compound 24%
• X-Ray Diffraction 12%

Physics & Astronomy

• transition metals 61%
• density functional theory 56%
• self consistent fields 56%
• perturbation theory 31%
• ligands 18%
• manganese 18%
• functionals 17%
• unity 17%
• electron paramagnetic resonance 16%
• plots 15%
• slopes 13%
• orbits 13%
• physics 11%
• predictions 9%
• configurations 9%
• diffraction 9%
• approximation 9%
• excitation 9%
• x rays 8%
• interactions 7%