Now showing items 1-5 of 5
Data to understand the nature of non-covalent interactions in the thiophene clusters
We have reported herein the data to understand the nature and number of non-covalent interactions that stabilize the structures of the thiophene clusters. In addition, we have also provided the optimized Cartesian coordinates ...
QTAIM analysis dataset for non-covalent interactions in furan clusters
Furan clusters are very important to understand the dynam- ics and properties of the furan solvent. They can be used combined with quantum cluster equilibrium theory to theo- retically determine the thermodynamics properties ...
Data of electronic, reactivity, optoelectronic, linear and non-linear optical parameters of doping graphene oxide nanosheet with aluminum atom
We have established a design to increase the absorption capacity, optoelectronic, linear and nonlinear optical prop- erties of the graphene oxide nanosheet (GON) based on the coronene molecule [C 24 H 12 ] with the help ...
Dimethylsulfoxide (DMSO) clusters dataset: DFT relative energies, non-covalent interactions, and cartesian coordinates
Theoretical understanding of dimethylsulfoxide (DMSO) liquid depends on the understanding of the DMSO clusters. In this work, we provide the structures and the energetics of the DMSO clusters. The structures have been ...
Free energy and enthalpy data of neutral and protonated clusters in the solvent phase
Structures of neutral and protonated acetonitrile in the sol- vent phase are important to describe proton behavior and to calculate thermodynamic quantities related to the solva- tion of ions or molecules in acetonitrile. ...