Workflow for Quantum Mechanical Calculations of E2 Elimination Reaction of 2-Bromopropane to Propene using ORCA ...
This folder is designed for educators and researchers interested in performing quantum chemistry simulations for E2 Elimination Reaction of 2-Bromopropane to Propene using ORCA software. It provides input files for running optimizations, finding transition state (TS), and performing intrinsic reacti...
| Main Authors: | , |
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| Format: | Article in Journal/Newspaper |
| Language: | unknown |
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Zenodo
2024
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| Subjects: | |
| Online Access: | https://dx.doi.org/10.5281/zenodo.10625981 https://zenodo.org/doi/10.5281/zenodo.10625981 |
| Summary: | This folder is designed for educators and researchers interested in performing quantum chemistry simulations for E2 Elimination Reaction of 2-Bromopropane to Propene using ORCA software. It provides input files for running optimizations, finding transition state (TS), and performing intrinsic reaction coordinate (IRC) calculations using ORCA at different levels of theory. Output files are also included for reference. Additionally, input and output files for calculations with bromine replaced with iodine as well as for calculations in solvent are included. Detailed description of the procedure and implementation notes can be found in our paper titled "An Undergraduate Computational Chemistry Experiment: Investigation of the E2 Elimination Reaction of 2-Bromopropane to Propene". ... |
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