Th@C84 revisited: Lost in the corners of one's own cage
Abstract
The uploaded data folders contain input files for optimizations of Th@C84 structures (pre-optimization and re-optimization), and calculations of NMR and UV-vis properties. All calculations were performed using Gaussian 16.
Fields of Study & Subjects
Fullerene Chemistry and Applications
Advanced Chemical Physics Studies
Synthesis and Properties of Aromatic Compounds
Publication details
- Publication date
- 1 January 2026
- Language
- EN
- Document type
- Preprint