A gold(I)-acetylene complex synthesised using single-crystal reactivity (dataset)
收藏DataCite Commons2026-04-18 更新2026-05-07 收录
下载链接：
https://research-portal.st-andrews.ac.uk/en/datasets/dc8e5078-a3f8-4b53-998f-475feaa6ec8c
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资源简介：
• 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
提供机构：
University of St Andrews
创建时间：
2025-08-07
