Dear Dalton developers.
I was reading about pKa's calculation on a paper from The Journal of Physical Chemistry April 2018 titled: Quantum Chemical Calculation of pKas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution According to that document the original SMD model show errors of 6−10 pK units in Carboxylic Acids, Amines, and Thiols. A modification was made in the SMD model (SMD_scaled-solvent-accessible-surface). Now using M06-2X density functional approximation and 6-31+G(d,p) basis set it is possible to calculate the pKas of those problematic functional groups with greater precision.
The mean unsigned errors with this new approach are the following: 0.9 pK units for carboxylic acids, 0.4 pK units for aliphatic amines and 0.5 pK units for thiols.
Could you implement this new Solvation Model's approach, bassed in SMD_scaled-solvent-accessible-surface in Dalton?
Best regards, Ariel G...
If you have a suggestion and a plan for implementing it, please file an issue on the Dalton or LSDalton GitLab. Otherwise, feel free to discuss it here first.
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