Structure–spectrum relation for the intervalence band of lanthanide bis(phthalocyaninato) double-deckers: data, code, calculation files and LnPc2 Explorer

Data, code, calculation files, and an offline interactive explorer accompanying the article by G. Kurtay and M. İnce on the near-infrared intervalence band of lanthanide bis(phthalocyaninato) double-deckers. The archive contains the descriptor tables, both forms of the structure–spectrum relation with the donor and ring-asymmetry corrections, Cartesian coordinates of all computed structures, the ORCA 6.1.1 input and output files of the TD-DFT, natural-transition-orbital, CASSCF/NEVPT2, frequency and basis-set calculations, the Gaussian 16 files of the substituent-fragment and Hirshfeld calculations, the scripts that regenerate the tables and figures, and the LnPc2 Explorer as a single offline HTML file. Code: MIT licence; data and explorer: CC BY 4.0; 3Dmol.js: BSD license. Source code and online explorer: https://github.com/gkurtay/LnPc2-IV-relation Version 1.0.1 adds the Y and La rotation scans, a constrained-relaxed LuPc₂ scan, BLYP35, CPCM in CHCl₃ and CH₂Cl₂, the Tb and Y α-alkoxy double-deckers and a Cs regioisomer of Lu-1; all values of version 1.0.0 are unchanged.