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: Molecular line search for HS2, one of the molecules from our shortened candidate list, using archival ALMA data. It include the results, 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.