DFT and CBS study of ethyl acetate conformers in the neutral hydrolysis

• Main Authors: Vera Khoirunisa, Rusydi, Febdian, Roichatul Madinah, Dipojono, Hermawan Kresno, Ahmad, Faozan, Mudasir, Ira Puspitasari, Azizan Ahmad
• Format: Article
• Language: English
• Published: Penerbit Universiti Kebangsaan Malaysia 2022
• Online Access: http://journalarticle.ukm.my/20240/1/13.pdf; http://journalarticle.ukm.my/20240/; https://www.ukm.my/jsm/malay_journals/jilid51bil7_2022/KandunganJilid51Bil7_2022.html
• Institution: Universiti Kebangsaan Malaysia

First-principles calculations are commonly used to search for possible transition states in reaction kinetics studies, which are such a challenge to observe experimentally. However, computationally studying the reaction is also challenging because of, inter alia, the Basis Set Incompleteness Error (...