Data for: "A Thermodynamic Landscape of Hydrogen Cyanide-Derived Molecules and Polymers"
收藏DataCite Commons2025-09-22 更新2024-07-13 收录
下载链接：
https://researchdata.se/catalogue/dataset/2024-85/1
下载链接
链接失效反馈官方服务：
资源简介：
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.
提供机构：
Chalmers University of Technology
创建时间：
2024-06-05
