DFT and CBS study of ethyl acetate conformers in the neutral hydrolysis
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 (...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Penerbit Universiti Kebangsaan Malaysia
2022
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| Online Access: | http://journalarticle.ukm.my/20240/ http://journalarticle.ukm.my/20240/1/13.pdf |