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10 votes
Accepted

Calculation of the relative energies in a Spin Crossover material

The question highlights the difficulty in calculating an ab initio value for $T_{1/2}$ for a molecule like $\textrm{Fe(Phen)}_2\textrm{(SCN)}_2$, and specifically the fact that a highly cited 2018 ...
Nike Dattani - No Free Time's user avatar

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