Difference between revisions of "Atomic DFT"
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(Created page with "==Electronic Spin State== {|border="1" ! rowspan="2" | Method ! colspan="4" | ''E''<sub>total</sub> (eV) |- | 5''d''<sup>4</sup> 6''s''<sup>0</sup> 6''p''<sup>0</sup> | 5''d'...") |
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Revision as of 13:21, 11 September 2020
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 |
