On the Possibility of Carbon-free Heteropolymers on Venus: A Computational Astrobiology Study

This dataset contains all Gaussian input (.com) and output (.log) files used for the manuscript “On the Possibility of Carbon-free Heteropolymers on Venus: A Computational Astrobiology Study” published in QRB discovery (https://doi.org/10.1017/qrd.2025.10012). The study explores the thermodynamic feasibility and vibrational/electronic spectral properties of R-substituted poly(phosphoric sulfonic esters) as hypothetical biopolymer analogs in the sulfuric acid clouds of Venus. Included files correspond to: Geometry optimizations Frequency calculations (IR spectra and thermochemical data) TD-DFT calculations for UV-Vis absorption spectra only for S4-symmetric crown Both gas-phase and solvated (SMD, ε = 100) models of key monomeric and oligomeric structures that were used for any calculations in the manuscript. These raw outputs support the thermodynamic and spectroscopic analyses described in the main manuscript and Supplementary Information. All simulations were performed using Gaussian 16 Rev B.01 at the B3LYP-D3(BJ)/6-31+G(d,p) level of theory.