scholarly journals Polymorphs of Tolfenamic Acids: Stability Analysis Using Cluster Method

2016 ◽  
Vol 2016 ◽  
pp. 1-5
Author(s):  
Lee Sin Ang ◽  
Mohamed Ismail Mohamed-Ibrahim ◽  
Shukri Sulaiman
Keyword(s):  
Stability Analysis ◽  
Relative Stability ◽  
Tolfenamic Acid ◽  
Basis Set ◽  
Cluster Method ◽  
Basis Set Superposition Error ◽  
Cluster Calculations ◽  
Stabilizing Effect ◽  
Systematic Cluster

We report results of the relative stability between form I and form II of tolfenamic acid. By performing systematic cluster calculations at the B3LYP/6-31G⁎ level of theory and including the corrections to the dispersion and basis set superposition error, we found that form II is energetically more stable than form I. Furthermore, we found that the formation of dimers has a stabilizing effect compared to individual monomers in the clusters that we have considered.

A DFT STUDY OF MOLYBDATE-PHOSPHONIC ACID COMPLEX

2009 ◽  
Vol 08 (04) ◽  
pp. 765-772 ◽  
Author(s):  
M. AGHAIE ◽  
M. H. GHORBANI ◽  
R. FAZAELI ◽  
H. AGHAIE
Keyword(s):  
Phosphonic Acid ◽  
Relative Stability ◽  
Density Functional ◽  
Binding Energies ◽  
Basis Set ◽  
Basis Sets ◽  
Equilibrium Geometry ◽  
Dft Methods ◽  
Acid Complex ◽  
Basis Set Superposition Error

The relative stability of Molybdate-Phosphonic Acid (MPA) Complex in gas phase has been carried out using Density Functional Theory (DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91, with three series of basis sets: D95**, 6-31+G (d,p) and 6-31++G (d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphorus. Predicted geometry and relative stability are discussed. Equilibrium geometry in the ground electronic state energy has been calculated for 1:1 complex. The best result for energetic and geometrical ground state was obtained with Becke3LYP calculations. The Basis Set Superposition Error (BSSE) begins to converge for all methods/basis sets. For this complex, most levels of theory seem to give reasonable estimates of the known binding energies, but here, too, the BSSE overwhelms the reliability of the binding energies for these basis sets.

On basis set superposition error corrected stabilization energies for large n-body clusters

2011 ◽  
Vol 135 (13) ◽  
pp. 134118 ◽  
Author(s):  
Katarzyna Walczak ◽  
Joachim Friedrich ◽  
Michael Dolg
Keyword(s):  
Basis Set ◽  
Basis Set Superposition Error ◽  
Large N ◽  
Stabilization Energies
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