Dataset_HeatOfFormation
收藏科学数据银行2024-12-31 更新2026-04-23 收录
下载链接：
https://www.scidb.cn/detail?dataSetId=0d769e9c6d6144338654903770744718
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资源简介：
The G4 method was used to calculate the enthalpy of formation data for 156 carbocations, with the research scope of carbocations ranging from C1 to C12. The SMILES data was obtained from the publicly available database Pubchem using InChIkey, and the subsequent 72 input features were obtained by calculating the carbon cation SMILES using RDKit software and then cleaning the data.
提供机构：
Beijing Information Science & Technology University
创建时间：
2024-12-29
