> For the complete documentation index, see [llms.txt](https://docs.materialsproject.org/llms.txt). Markdown versions of documentation pages are available by appending `.md` to page URLs; this page is available as [Markdown](https://docs.materialsproject.org/methodology/molecules-methodology.md).

# Molecules Methodology

- [Overview](https://docs.materialsproject.org/methodology/molecules-methodology/overview.md): An overview of the molecules methodology
- [Calculation Details](https://docs.materialsproject.org/methodology/molecules-methodology/calculation-details.md): Details of parameters for molecular DFT calculations contained in the Materials Project for molecules (MPcules) database.
- [Atomic Partial Charges](https://docs.materialsproject.org/methodology/molecules-methodology/atomic-partial-charges.md): How partial charges are determined in MPcules
- [Atomic Partial Spins](https://docs.materialsproject.org/methodology/molecules-methodology/atomic-partial-spins.md): How partial spins for open-shell molecules are determined in MPcules
- [Bonding](https://docs.materialsproject.org/methodology/molecules-methodology/bonding.md): How chemical bonds are determined in MPcules
- [Metal Coordination and Binding](https://docs.materialsproject.org/methodology/molecules-methodology/metal-coordination-and-binding.md): How coordination properties of metals (e.g. binding energies) are determined in MPcules
- [Natural Atomic and Molecular Orbitals](https://docs.materialsproject.org/methodology/molecules-methodology/natural-atomic-and-molecular-orbitals.md): How MPcules collects data from natural bonding orbital (NBO) analysis
- [Redox and Electrochemical Properties](https://docs.materialsproject.org/methodology/molecules-methodology/redox-and-electrochemical-properties.md): How properties related to charge transfer are determined in MPcules
- [Molecular Thermodynamics](https://docs.materialsproject.org/methodology/molecules-methodology/molecular-thermodynamics.md): How MPcules calculate the thermochemical properties of molecules
- [Vibrational Properties](https://docs.materialsproject.org/methodology/molecules-methodology/vibrational-properties.md): How molecular vibrational properties are determined in MPcules
- [Legacy Data](https://docs.materialsproject.org/methodology/molecules-methodology/legacy-data.md): Describing the data present in the original Molecule Explorer