Description
Computational data (inputs and outputs) underpinning the quantum-chemical calculations reported in the corresponding paper. The data comprise inputs and outputs for the geometry optimisations and conformational searches (using commercial and free programs such as Gaussian and Crest).
| Date made available | 17 Nov 2025 |
|---|---|
| Publisher | University of St Andrews |
Projects
- 1 Active
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Exploring interactions of polar: Exploring interactions of polar fluoraliphatic motifs with biomolecules
O'Hagan, D. (PI)
1/12/23 → 30/11/26
Project: Standard
Research output
- 1 Article
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On the nature of improper hydrogen bonding in RCH2F and RCHF2 motifs
Piscelli, B. A., Bühl, M., Cormanich, R. A. & O'Hagan, D., 9 Jan 2026, In: Angewandte Chemie International Edition. 65, 2, 15 p., e18500.Research output: Contribution to journal › Article › peer-review
Open AccessFile