After completing the QM calculations, the results are categorized into two datasets: one for nucleophilic sites with corresponding MCA values, and the other for electrophilic sites with their MAA values. Calculations that lead to changes in the atom connectivity are excluded. Such connectivity changes typically arise from unwanted proton transfers or fragmentation reactions during the geometry optimization. Additionally, six MCA and one MAA calculations are excluded based on Chauvenet's criterion, where the probability of the most extreme MCA or MAA value is calculated under the assumption of a Gaussian distribution. If the probability falls below a predefined threshold of 1 %, the point is removed, and the process is repeated until all points are above the threshold. Consequently, the MCA dataset consists of 650,857 unique atomic sites from 47,921 unique molecules, while the MAA dataset includes 534,119 unique atomic sites from 47,440 unique molecules. Distributions of MCA and MAA values, as well as the numbers for various detected functional groups, can be found in the Supporting Information.