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Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and scaled vibrational assignment.
Hachim ME, Sadik K, Byadi S, Van Alsenoy C, Aboulmouhajir A. Hachim ME, et al. Among authors: Aboulmouhajir A. J Mol Model. 2019 Jul 30;25(8):254. doi: 10.1007/s00894-019-4105-5. J Mol Model. 2019. PMID: 31363855