Although a number of experiments have been conducted in order to investigate the absorption properties of organic amines with different structures extensively in the last few decades, yet a significant number of potential high-performance molecules remain undiscovered. Compared with the experimental approach, the first principle-based molecular simulation methods (e.g., Density Functional Theory (DFT), Hartree-Fock, etc.) provide a relatively cost-effective means for screening or designing molecules with desired properties. DFT has been widely used to study the reaction kinetics of CO2 absorption by organic amines . For example, Silva et al. employ the DFT method to study the chemical reactions between CO2 and amine systems, and analyze the important factors affecting the overall reactivity. Xie et al. use the DFT method to calculate activation energies for the reactions between a series of substituted monoethanolamines and CO2, and investigate the effect of substituents on reaction kinetics. On the basis of the experimental work of Chowhury , Rozanska et al. study the absorption properties of 24 types of tertiary amine aqueous solutions through the DFT method and the molecular dynamics simulation, establishing a quantitatively accurate model for predictions of absorption rate constants. Nevertheless, their model has not considered primary/secondary amines and other non-aqueous solvents, which hinders the application of their model to explore more potential amines. Although the DFT method has been widely used by scholars to study the reactions between organic amines and CO2, there is still no universal reaction kinetic mechanism model that is highly accurate and widely applicable. One of the largest challenges is that the conformational effect of transition states and reactants has a significant effect on reaction kinetics, but few efficient and automatic conformer search methods are available for transition states.