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The isomeric transformation occurred in AuNgCN molecules to be converted into the most stable NgAuCN form studied at the MPW1B95/cc-pVTZ/cc-pVTZ-PP level. Relative free energies with respect to the most stable NgAuCN isomer in kcal·mol−1. This figure is reproduced from [123] with permission from the Centre National de la Recherche Scientifique (CNRS) and The Royal Society of Chemistry.
