Angewandte Chemie International Edition· 2022Q1
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
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- Q1SCImago
- 2022year
Short summary
This work provides a step-by-step decision tree and a recommendation matrix to guide the selection of density functional theory (DFT) protocols for molecular calculations, balancing accuracy, robustness, and efficiency.
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Physical and Theoretical ChemistryChemistry