About the overestimation of the basis set superposition error on interaction energy calculations for van der Waals systems

1986 ◽  
Vol 84 (9) ◽  
pp. 5077-5080 ◽  
Author(s):  
F. J. Olivares del Valle ◽  
S. Tolosa ◽  
J. J. Esperilla ◽  
E. A. Ojalvo ◽  
A. Requena
Keyword(s):  
Interaction Energy ◽  
Van Der Waals ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Energy Calculations

A theoretical study on acetylene dimer, acetylene-s-tetrazine and acetylene-benzene associates

1988 ◽  
Vol 53 (11) ◽  
pp. 2495-2502 ◽  
Author(s):  
Helena Petrusová ◽  
Zdeněk Havlas ◽  
Pavel Hobza ◽  
Rudolf Zahradník
Keyword(s):  
Potential Energy ◽  
Interaction Energy ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Basis Set ◽  
Dispersion Energy ◽  
Basis Set Superposition Error ◽  
Van Der Waals Molecules ◽  
Hartree Fock ◽  
Stabilization Energies

Stabilization energies for the title van der Waals molecules were calculated for various mutual orientations of the subsystems. The interaction energy was expressed as a sum of three contributions: the Hartree-Fock interaction energy, the basis set superposition error and the dispersion energy. The potential energy minima represent reasonably good estimates of the structures of the van der Waals molecules.

Medium-Size Polarized Basis Sets Applicability for Interaction Energy Calculations: He2 and Be2 van der Waals Systems

1993 ◽  
Vol 58 (8) ◽  
pp. 1739-1750
Author(s):  
Andrzej Nowek
Keyword(s):  
Interaction Energy ◽  
Van Der Waals ◽  
Basis Set ◽  
Basis Sets ◽  
Medium Size ◽  
Dispersion Energy ◽  
Energy Calculations ◽  
Polarized Basis Sets ◽  
Standard Energy

Polarized bases set approach has been applied for preparation of medium-size contracted GTO basis sets starting from various standard energy-optimized and even-tempered isotropic atomic basis sets. Their usefulness for calculation of the SCF interaction energy and its components as well as dispersion energy consistently determined within the dimer basis set were studied for He2 and Be2 systems for intermediate internuclear separations. The results obtained with polarized basis sets indicate their good performance in comparison with property oriented ones.

scholarly journals Halogen Interactions in Halogenated Oxindoles: Crystallographic and Computational Investigations of Intermolecular Interactions

Molecules ◽  
2021 ◽  
Vol 26 (18) ◽  
pp. 5487
Author(s):  
Rodrigo A. Lemos Silva ◽  
Demetrio A. da Silva Filho ◽  
Megan E. Moberg ◽  
Ted M. Pappenfus ◽  
Daron E. Janzen
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Basis Set ◽  
Interaction Energies ◽  
Functional Theory ◽  
Basis Set Superposition Error ◽  
Reduced Density Gradient ◽  
Moller Plesset ◽  
Reduced Density

X-ray structural determinations and computational studies were used to investigate halogen interactions in two halogenated oxindoles. Comparative analyses of the interaction energy and the interaction properties were carried out for Br···Br, C-H···Br, C-H···O and N-H···O interactions. Employing Møller–Plesset second-order perturbation theory (MP2) and density functional theory (DFT), the basis set superposition error (BSSE) corrected interaction energy (Eint(BSSE)) was determined using a supramolecular approach. The Eint(BSSE) results were compared with interaction energies obtained by Quantum Theory of Atoms in Molecules (QTAIM)-based methods. Reduced Density Gradient (RDG), QTAIM and Natural bond orbital (NBO) calculations provided insight into possible pathways for the intermolecular interactions examined. Comparative analysis employing the electron density at the bond critical points (BCP) and molecular electrostatic potential (MEP) showed that the interaction energies and the relative orientations of the monomers in the dimers may in part be understood in light of charge redistribution in these two compounds.

scholarly journals APPLICATION OF PIEZOSENSORS BASED ON THE MOLECULARLY IMPRINTED POLYIMIDE FOR DETERMI-NATION OF CAFFEINE IN TEA

2021 ◽  
pp. 173-180
Author(s):  
Nhat Linh Cao ◽  
Ol'ga Vasil'yevna Duvanova ◽  
Aleksandr Nikolayevich Zyablov ◽  
Anh Tien Nguyen
Keyword(s):  
Interaction Energy ◽  
Quantum Chemical ◽  
Dft Method ◽  
Basis Set ◽  
Molar Ratio ◽  
Polyamic Acid ◽  
Basis Set Superposition Error ◽  
Molecularly Imprinted ◽  
Relative Standard ◽  
Chemical Simulation

In this article the molecularly imprinted polymers (MIPs) have been synthesized on the surface of piezosensors. The starting polymer for MIPs production was polyamic acid, which is a copolymer of 1,2,4,5-benzenetetracarboxylic acid and 4,4′-diaminodiphenyl ether. The caffeine served as the template. The quantum-chemical simulation was performed by the Gaussian 09 software using the DFT method at the B3LYP/6-31G(d,p) level with the basis set superposition error (BSSE) at the preliminary stage of the synthesis of the MIP for caffeine. The prepolymerization complexes were calculated to establish intermolecular interactions and obtain the optimum molar ratio between the template and polyamiс acid. It is shown that the constitutional repeating units of polyamic acid interact with the caffeine by forming H-bonds via carboxyl groups. The interaction energy first increases and then decreases with increasing the molar ratio of imprinting. Based on the quantum-chemical calculations, the optimal ratio of the reagents in prepolymerization mixture was set to 1 : 3 with the highest interaction energy (96.7 kJ/mol). Applying thermal imidization of solution of polyamic acid in the presence of a template, the molecularly imprinted polyimide has been synthesized by the non-covalent imprinting method. The ability of the obtained piezosensors to recognize the tempalte in model mixtures was experimentally evaluated. It was found that the range of detectable concentrations of caffeine is 3.1.10-6-10-1 mol/dm3 and the detection limit is 10-6 mol/dm3. Correctness of the caffeine determination in model solutions was verified in the spike/recovery tests. Piezosensors based on MIP were approved for the determination of the caffeine in tea varieties. It is shown that the concentration of caffeine in the aqueous solution increases with increasing brewing time. The relative standard deviation is less than 8%.

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