Schematic description of the J decomposition procedure. Red (resp. pink) symbols indicate frozen (resp. relaxed) magnetic orbitals. Black (resp. blue) symbols indicate frozen (resp. relaxed) core orbitals.
H3C N≡C–C≡N CH3 biradical, together with the magnetic orbitals.
Influence of the amount of the Hartree-Fock exact exchange on the magnetic exchange decomposition. Black circles: direct exchange contribution, red circles: spin polarization contribution, green circle: kinetic exchange contribution, and blue circles: other contributions.
Calculated magnetic couplings in cm−1 for different HFX values.
Calculated magnetic couplings (in cm−1) and contributions (in cm−1 and in % relatively to the total J value) for different DFT functionals.
Magnetic exchange values and contributions (in cm−1) for Cu(II) binuclear models. DDCI values are extracted from Ref. 3.
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