Supplementary data: From quantum alchemy to Hammett's equation: Covalent bonding from atomic energy partitioning

Supplementary data for "From quantum alchemy to Hammett's equation: Covalent bonding from atomic energy partitioning" https://arxiv.org/abs/2209.07596. Example input files and pseudopotentials to calculate alchemical atomic energies; binding energies, total energies and optimized structures in xyz-format calculated at PBE0/def2-tzvp level and code used to optimize the parameters in the different versions of our mode