射手座 发表于 2025-3-30 09:18:02
C. P. Khares present problems beyond those of main-group heavy atoms: not only can relativistic effects be significant, but electron d- or f-levels, variably perturbed by ligands, make possible several electronic states. Also, nearly degenerate s and d levels can cause convergence problems. DFT calculations, wORBIT 发表于 2025-3-30 13:25:25
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