Data for: "A Thermodynamic Landscape of Hydrogen Cyanide-Derived Molecules and Polymers"

Résumé

This study describes a part of the free energy landscape of hydrogen cyanide (HCN)-derived molecules and polymers. The data consists of output from quantum chemical calculations and input files sufficient to reproduce the study. The program CREST version 2.11 was used to generate polymer conformers. Gaussian16 was used for molecular optimizations. VASP version 5.4.4 was used for calculations of extended system. SCRIPT Folder contains scripts used to automate the calculations. VASP_calc_thermodynamics_project Folder contains results of VASP calculations on extended HCN-derived polymers. verification_gasphase Folder contains CREST and Gaussian16 calculations on HCN-derived molecules and polymers in vacuum. Each subfolder is named after the structure numbering used in the main research article. verification_water Folder contains CREST and Gaussian16 calculations on HCN-derived molecules and polymers that include implicit consideration of water solvation. Each subfolder is named following the article's species numbering.