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.本数据集包含发表于《QRB discovery》（DOI: 10.1017/qrd.2025.10012）的论文《金星上无碳杂聚合物的可能性：一项计算天体生物学研究》中所使用的全部Gaussian输入（.com）与输出（.log）文件。本研究探究了R取代聚(磷酸磺酸酯)作为金星硫酸云环境中假想生物聚合物类似物的热力学可行性，以及其振动与电子光谱性质。 所收录文件涵盖以下类别： 1. 几何优化(Geometry optimizations) 2. 频率计算(Frequency calculations)（涵盖红外光谱与热化学数据） 3. 仅针对S4对称冠结构的紫外-可见吸收光谱含时密度泛函理论(TD-DFT)计算 4. 本论文所有计算所涉及的关键单体(monomeric)与低聚物(oligomeric)结构的气相模型及溶剂化(SMD, ε = 100)模型 这些原始输出文件可为正刊与补充材料中描述的热力学及光谱分析提供支撑。所有模拟计算均通过Gaussian 16 Rev B.01软件，在B3LYP-D3(BJ)/6-31+G(d,p)理论级别下完成。