I'm doing a PhD in computational drug discovery using ML/CNN-based QSAR models to screen large libraries of natural products. I also employ docking and molecular dynamics simulations. I recently learned that CompChem and Cheminformatics are different fields so I'm confused which discipline and which specialty to put in my final draft. Thanks in advance. submitted by /u/…
It is my understanding that $\ce{H2O}$ acts as a strong ligand for $\ce{Fe^3+}$ (along with $\ce{Cr^3+}$ and $\ce{Co^3+}$) so should the electrons not pair up in the $t_{2g}$ orbitals? Wouldn't that cause a magnetic moment of $\pu{\sqrt{3} BM}$ and not $\pu{\sqrt{35} BM}$?
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