Water molecules from crystal structures archived in the CSD show a relatively large range both in the bond angle and bond lengths. High level ab initio calculations at the CCSD(T)/CBS level predicted a possibility for energetically low-cost (±1 kcal mol-1) changes of the bond angle and bond lengths in a wide range, from 96.4° to 112.8° and from 0.930 Å to 0.989 Å, respectively.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/c9cp07042g | DOI Listing |
Publication Analysis
Top Keywords
crystal structures
8
bond angle
8
angle bond
8
bond lengths
8
flexible water
4
water molecule
4
molecule structure?
4
structure? analysis
4
analysis crystal
4
structures potential
4
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!