Herein, we first compared the radial distribution functions (RDFs) and coordination numbers between O H2O -O H2O atoms in the bulk aqueous phase, modeled using AIMD and two NNP models, with cutoff radii of 7 Å and 8 Å. Two cutoffs were tested to ensure they adequately captured the intermolecular interactions between CO 2 and water. The RDFs were compared against experimental RDF data from reference 33. Our pair-correlation results indicate only minimal deviations in the RDFs be-tween the AIMD and NNP models, with the AIMD simulations exhibiting good agreement with the water-water interactions similar to previous AIMD studies (Figure A and B). Moreover, the NNP models demonstrated excellent consistency with AIMD in terms of water coordination numbers. Recognizing that CO 2 can interact with water at two distinct sites-either the carbon atom (C CO2 ) with the oxygen atom (O H2O ) or the oxygen atom (O CO2 ) with the hydrogen atom (H H2O )-we computed the RDF and coordination numbers for both interaction types (Figure ). The overall shapes of the CO 2 -H 2 O interaction RDFs are consistent with previous studies. The smaller cutoff (7 Å), slightly overestimated coordination numbers for CO 2 -water interactions, whereas the larger cutoff of 8 Å accurately reproduced experimental structural arrangements. This highlights the importance of using larger cutoffs to accurately model structural properties of weakly bound CO 2 .