Supplementary Material
Abstract
The Supplementary Material presents free-energy disconnectivity graphs for water hexamers and octamers at selected temperatures using the MB-pol and TIP4P/2005 potentials. It also reports correlations between stationary-point energies from these potentials and corresponding DFT energies at the M06-2X/6-311++G(d,p) level, including results for reduced and locally reoptimized hexamer databases
Fields of Study & Subjects
Advanced Physical and Chemical Molecular Interactions
Advanced Chemical Physics Studies
nanoparticles nucleation surface interactions
Publication details
- Journal / source
- AIP Publishing
- Publication date
- 9 February 2026