Since only A ↔ B types of reactions are considered in the dataset, the bond changes in the chemical reactions are correlated, and no unique solutions can be obtained from the linear regression without removing the correlated bond changes. Therefore, before proceeding to linear regression, we calculated the correlation among the variables (bond changes) using the variance inflation factor implemented in the software package statsmodel. We removed the bonds with high correlation values one by one, and we found that the C-C, and X-H bonds, where X ∈ {C, O, and N}, are strongly correlated with other bonds. Therefore, we excluded these four bonds from the linear regression. The exclusion of the C-C and X-H bonds from the linear regression implies that our model is unable to provide correction terms for the C-C and X-H bonds, where X ∈ { C, O, and N }, and this can be considered another limitation of our study.