dihexa predicted pka What would you guys estimate and why? I don't know if I should be using the pka of 11 or 36 for molecules with NH2. I thinkI was made aware of pKa prediction using quantum mechanics
pKa prediction using quantum mechanics and machine learning Optibrium pKa prediction from ab initio calculations Research Outreach Determination of acid dissociation constants (pKa) of cephalosporin antibiotics: Computational and experimental approaches ScienceDirect Calculating pKa with Density Functional Theory
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