Code and derived data for: Choosing a DFT Protocol That Ranks Deep-Blue TADF Emitters and Pairs Them with Hosts

Set-50 input table, measured-rate table with provenance, derived tables, scripts and the ORCA output provenance (file path of every value); the ORCA files themselves are in the DFT record. Methods: Scripts are written in Python 3 (NumPy, SciPy, pandas, matplotlib; RDKit for structure drawings where used). Each script reads the tables of this record or the raw files of the experiment records and writes numerical tables and figure panels (vector PDF with a 600-dpi PNG). Extraction of excited-state energies from the ORCA outputs of the 50-molecule set (A01); every statistic of the paper (A02); figure and table scripts (A03, A04, A09-A11); host-emitter pairing (A11); B3LYP and def2-TZVP runs and lowest-triplet character (A12, A13). Companion paper: Choosing a DFT Protocol That Ranks Deep-Blue TADF Emitters and Pairs Them with Hosts (manuscript prepared for Chemistry of Materials). Raw instrument files are in the experiment records of the series (AFM, UV-Vis, DRS, ellipsometry, PL, time-resolved PL, CV, DSC/TGA, XRD, FTIR, NMR/MS, electron microscopy, J-V, impedance, DFT). Licence: CC BY 4.0 for data and documentation; MIT for code (LICENSE files in the code folders). Version 2.0 (30 October 2026): corrected measured-rate table and reproduction files of the 22-comparison analysis; README updated. Version 3.1 (4 November 2026): journal version of 4 Nov 2026 (review response); family-held-out calibration, source-clustered rank correlations and emitter-clustered pairing intervals with the emitter source table; earlier results unchanged.