Quantum chemical optimizations of Ala-Gly di- and tripeptides
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https://zenodo.org/record/10246294
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资源简介：
Quantum chemical simulations of reactants and products for aa dimerization
Software: Gaussian v16 RevA.03
The "thermochemistry" archive refers to thermochemical calculations of reactants and products for condensation of Alanine, Glycine and boric acid. Geometry optimizations were carried out at the B3LYP/6-311G** level of theory, both in vacuo and in water in a polarized continuum fashion.
See readme.txt file for a detailed list of files and directories.
创建时间：
2024-10-10
