Supplementary Material for ''From Chemical Space to Observational Priority: Predicting Detectable Molecules in IRC+10216''

Supplementary Dataset 1: Molecule_list.xlsxThis Excel file provides a comprehensive summary of the candidate and detected molecular species investigated in this study. It consolidates the following parameters for each entry:Identification: Chemical formula and classification (candidate vs. detected).Physical Properties: Computed formation energy (kcal/mol), dipole moment (Debye), zero-point vibrational energies (ZPVEs, kcal/mol), and principal moments of inertia.Observational Parameters: Predicted column densities for candidate species and measured column densities for detected species.Reliability Tier: A classification for candidate species based on their chemical plausibility and formation pathways, as detailed in the main text. Supplementary Dataset 2: Supplementary_info.pdfA single consolidated PDF document containing technical criteria, ranking principles, and reliability assessments:Molecular Line Identification: Detailed parameters for line identification and the estimation methods for column density upper limits.Candidate Selection Methodology: Detailed technical criteria and prioritization principles for identifying the most observationally promising molecular targets.DFT Benchmarking and Reliability Analysis: A benchmark analysis against the QM9 database to ensure the reliability of the DFT methodology employed for predicting molecular properties in this work. Supplementary Dataset 3: Raw_Gaussian_Output_Files.zipA compressed archive containing the original Gaussian .out files for all DFT calculations performed in this work. The dataset is organized into two folders:/candidate: Raw output files for the proposed candidate molecular species./detected: Raw output files for molecules with previous observational identifications, used for benchmarking and comparison.