Skip to main content
. 2025 Jun 6;129(24):5948–5960. doi: 10.1021/acs.jpcb.5c02086

3. Comparison of MAE and Kendall’s τ for Set C When Varying MM Water Model and the QM Hamiltonian in the QM/MM RE-EDS Simulations .

QM Hamiltonian water model MAE [kJ/mol] Kendall’s τ
GFN1-xTB TIP3P 3.0 0.93
  SPC/E 2.6 0.93
  OPC3 2.9 0.93
GFN2-xTB TIP3P 5.5 0.29
  SPC/E 4.6 0.36
  OPC3 5.4 0.36
a

Additional metrics are provided in Table S3 in the Supporting Information.