Description
• Data provided cover the computational modelling component of the work that was carried out at the University of St. Andrews.
• Raw data are the computed Cartesian coordinates for all structures used in the research. These are available from pg 57 onwards and were produced with the CP2K (Version 2023.1) and Gaussian 16 programs
• Electronic structure data available:
o pg 48-51: Quantum Theory of Atoms in Molecules data and associated plots computed with AIMALL
o pg 52: Non-Covalent Interaction plots computed with NCIPLOT
o pg 53-54: IGMH plots computed with Multiwfn
o pg 55 NBO Donor-Acceptor Interactions computed with the NBO 6.0
o pg 56: ETS-NOCV study computed with AMS2021
• Details of computational methods are provided on pg 46-47
• References are provided on pg 65-66
• Raw data are the computed Cartesian coordinates for all structures used in the research. These are available from pg 57 onwards and were produced with the CP2K (Version 2023.1) and Gaussian 16 programs
• Electronic structure data available:
o pg 48-51: Quantum Theory of Atoms in Molecules data and associated plots computed with AIMALL
o pg 52: Non-Covalent Interaction plots computed with NCIPLOT
o pg 53-54: IGMH plots computed with Multiwfn
o pg 55 NBO Donor-Acceptor Interactions computed with the NBO 6.0
o pg 56: ETS-NOCV study computed with AMS2021
• Details of computational methods are provided on pg 46-47
• References are provided on pg 65-66
| Date made available | 7 Aug 2025 |
|---|---|
| Publisher | University of St Andrews |
Research output
- 1 Article
-
A gold(I)-acetylene complex synthesised using single-crystal reactivity
Johnson, C. L., Storm, D. J., Sajjad, M. A., Gyton, M. R., Duckett, S. B., Macgregor, S. A., Weller, A. S., Navarro, M. & Campos, J., 22 Jul 2024, In: Angewandte Chemie International Edition. 63, 30, 6 p., e202404264.Research output: Contribution to journal › Article › peer-review
Open AccessFile