Modeling of Structure H Carbon Dioxide Clathrate Hydrates: Guest–Lattice Energies, Crystal Structure, and Pressure Dependencies

-axis one, in distinction from nearly isotropic sI and sII structures. The detailed results presented here give insight into the complex nature of the underlying guest-host interactions, checking earlier assumptions, providing critical tests, and improving estimates. Such entries may eventually lead to better predictions of thermodynamic properties and formation conditions, with a direct impact on emerging hydrate-based technologies.