Data for: Argon coordination to the 3d transition-metal monohalides: a systematic study of σ-acceptor accessibility in Ar–MX (M = Sc–Cu; X = F, Cl, Br)

This dataset accompanies the article “Argon coordination to the 3d transition-metal monohalides: a systematic study of σ-acceptor accessibility in Ar–MX (M = Sc–Cu; X = F, Cl, Br)”, Phys. Chem. Chem. Phys., 2026, DOI: 10.1039/d6cp03531k. It contains the electronic-structure data behind the results reported in the article and its Supplementary Information: Gaussian 16 input and output files for the 27 Ar–MX complexes and the corresponding bare MX fragments at the LC-ωPBE-D3BJ/aug-cc-pVQZ level, covering geometry optimizations with counterpoise correction, harmonic frequencies, natural population analysis (NBO 3.1), SCF-stability screens, and potential-energy scans; sobEDA energy-decomposition results at the TPSSh-D3(BJ)/def2-TZVP level; Molpro 2012.1 SA-CASSCF/MRCI(+Q) input and output files for ScF, ScCl and ScBr; Cartesian coordinates of all 144 optimized structures; summary tables of dissociation energies, BSSE and SCF-stability results; the Python scripts that produce the published figures and derived tables. README.md describes the directory layout, how each directory relates to the article and SI, and points to note when reading the raw output files. MANIFEST.csv lists SHA-256 checksums for all files. User names in file paths have been replaced by placeholders; no other content of the output files was changed. Some output files appear in more than one directory, reflecting the original organization of the calculations.