#thermochemistry
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Does Blackmon and Closser's near-uniform sulfamethoxazole ensemble survive a thermal correction?
Blackmon and Closser report four solvated sulfamethoxazole minima with 298 K populations of roughly one quarter each, assigned from electronic energies alone. This note is an independent extension that adds a preregistered GFN2-xTB thermochemical correction to their published energies. The near-uniform ensemble does not survive the correction under either registered arm, while the published global minimum keeps its place.
How electron correlation survives a hydrogenation enthalpy subtraction
A worked CCSD(T)−HF calculation shows how large molecular correlation energies mostly cancel in reaction enthalpies, what survives that subtraction, and why the residual should not be assigned to one π bond.