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The performance of composite schemes and hybrid CC/DFT model in predicting structure, thermodynamic and spectroscopic parameters: the challenge of the conformational equilibrium in glycine.()
The structures, relative stabilities, and infrared spectra of the six low-energy conformers of glycine have been characterized by a state-of-the-art quantum-mechanical approach allowing the bond distances, conformational enthalpies and vibrational frequencies to be determined well within chemical ac...
Gardado en:
| Publicado en: | Phys Chem Chem Phys |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2013
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4596005/ https://ncbi.nlm.nih.gov/pubmed/23599122 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c3cp50439e |
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