Quantum chemical optimizations of Ala-Gly di- and tripeptides

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.