Atomic DFT

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Electronic Spin State

Method Etotal (eV)
5d4 6s0 6p0 5d3 6s1 6p0 5d2 6s2 6p0 5d0 6s2 6p2
LDA-PZ -410051.622546 -410054.531709 -410055.906011 -410050.073558
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