An Efficient Approach to Large-Scale Ab Initio Conformational Energy Profiles of Small Molecules
Abstract
:1. Introduction
2. Results and Discussion
2.1. Our Dataset Has a Broad Coverage of Chemical Space
2.2. Cheaper Optimization Methods Can Also Provide Acceptable Geometry
2.3. DFT Method Is Still Necessary to Obtain Satisfactory Torsion Energy Profile
2.4. Inexpensive Computational Cost Highlights the Advantage of the Semi-Empirical Method xtb
2.5. Case Discussion
3. Materials and Methods
3.1. Dataset
3.2. Computational Details
3.3. Metrics
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Wang, Y.; Walker, B.D.; Liu, C.; Ren, P. An Efficient Approach to Large-Scale Ab Initio Conformational Energy Profiles of Small Molecules. Molecules 2022, 27, 8567. https://doi.org/10.3390/molecules27238567
Wang Y, Walker BD, Liu C, Ren P. An Efficient Approach to Large-Scale Ab Initio Conformational Energy Profiles of Small Molecules. Molecules. 2022; 27(23):8567. https://doi.org/10.3390/molecules27238567
Chicago/Turabian StyleWang, Yanxing, Brandon Duane Walker, Chengwen Liu, and Pengyu Ren. 2022. "An Efficient Approach to Large-Scale Ab Initio Conformational Energy Profiles of Small Molecules" Molecules 27, no. 23: 8567. https://doi.org/10.3390/molecules27238567