Due to overestimation of H2O Qst, only few candidates were rarely identified as suitable for DAC application from the screening from CoRE MOF database using classical force field. Likewise, promising MOFs identified in DAC-SIM simulations similarly fail to exhibit high performance using the UFF+DDEC model classical as shown in . We conducted an in-depth investigation into the origin of this difference using three MOFs, whose REFCODEs are GUJVOX (Mn2(ttmb)2(SO4)2), YUFLOC (AEMOF-5), and FECWOB01 (Zn-TBC), as case studies (filled square points in Figure ).