Extended Data Table 1 CASSCF-SO-calculated electronic structure of 1-Dya

From: Soft magnetic hysteresis in a dysprosium amide–alkene complex up to 100 kelvin

  1. aEach row corresponds to a Kramers doublet and gives the energy, effective g-values in the principal, x, y and z directions (gx, gy and gz), the angle between the gz value of the excited Kramers doublet and the ground Kramers doublet, the expectation value of the total angular momentum along the z-direction of the ground Kramers doublet (\(\langle {\hat{J}}_{z}\rangle \)) and the wavefunction composition. All data is directly from the CASSCF-SO calculation, except for the Wavefunction, which is necessarily obtained by projection onto a model space of the 6H15/2 term.
Back to article page