Optimization output files
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下载链接：
https://zenodo.org/record/8220816
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资源简介：
Output file containing input data and the results of optimization of LAB-TEA at the B3LYP/6-31+G(d) level of theory using Gaussian 09 program package. The resulting optimized structure is then used as the starting geometry for generating parameters for the LAB-TEA molecule.
创建时间：
2023-08-08
