Research
Example for PCIS Scheme
Excel file: (How to compute the redox potential by PCIS scheme)
Shown in the supplementary materials in Molecules.
If you use (and/or modify) these data, please refer these publications:
https://www.mdpi.com/1420-3049/24/4/819 (Matsui and Song Molecule 2019)
https://pubs.acs.org/doi/abs/10.1021/ct4002653 (Matsui et al. JCTC 2013)
Data for pKa estimation method
Excel file: (The results for many combinations of method/basis/pcm-model/cavity model).
I have just tried the chemical group of COOH, principal amine (-NH3+), -SH, Phenol, Imidazole, and alcohol. Please refer these publications:
http://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00587 (Matsui et al. JCTC 2017)
http://pubs.rsc.org/-/content/articlelanding/2012/cp/c2cp23069k (Matsui et al. PCCP 2012)
I will update the further data.