Data for "Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See"

This repository contains the data used to obtain the results presented in the paper:

“Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See” (DOI: 10.1021/jacs.5c13706).

For convenience and compactness, the data are provided as several compressed .tar.gz archives:

• density_distortion_cube_files_* — deformation of the dimer electron density relative to the isolated monomers for the PBE, sc-TS, MBD, and CCSD–HF methods. For compactness, individual .cube files for monomers and dimers are not included; instead, only the density differences are provided.
• electrostatic_potentials — contributions to the electrostatic potential (ESP) from PBE and MBD.
• energies_displaced_charges_NCI_volumes.xlsx — numerical data used to generate several figures in the paper.
• example_scripts — example scripts used to generate and process the data.
• geometries — XYZ coordinates of all molecular systems considered in the paper.
• NCI_analysis_* — data used to generate NCI isosurfaces.

Where necessary, the folders contain README files with additional explanations and comments.

All volumetric data are provided in standard Gaussian .cube format, with both coordinates and grid data in atomic units.

The data were generated using the FHI-aims, PySCF, Q-Chem, and MRCC electronic structure codes together with in-house Python scripts and Multiwfn program for post-processing and analysis.

Suggested citation:

Khabibrakhmanov, A. (2026). Data for “Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See”. Zenodo. https://doi.org/10.5281/zenodo.18865966

If you have any questions regarding the dataset, please feel free to contact me at aikhabibrakhmanov[at]gmail.com.