Accuracy of the Boys and Bernardi function counterpoise method

1993 ◽  
Vol 98 (6) ◽  
pp. 4728-4737 ◽  
Author(s):  
Maciej Gutowski ◽  
Jeanne G. C. M. van Duijneveldt‐van de Rijdt ◽  
Joop H. van Lenthe ◽  
Frans B. van Duijneveldt
Keyword(s):  
Counterpoise Method

Prediction of magnesium tetraethynylporphyrin’s solubility by theoretical calculation

2019 ◽  
Vol 23 (10) ◽  
pp. 1144-1148 ◽  
Author(s):  
Keisuke Ogumi ◽  
Yutaka Matsuo
Keyword(s):  
Theoretical Calculation ◽  
Intermolecular Interaction ◽  
Interaction Energies ◽  
Porphyrin Derivatives ◽  
Vis Spectroscopy ◽  
Porphyrin Core ◽  
Counterpoise Method

To investigate the solubility of porphyrin derivatives, their intermolecular interaction energies were calculated by the counterpoise method at the B97D3/6-31G(d) level. It was found that the calculated intermolecular interaction energies corresponded to the solubility measured by UV-vis spectroscopy. This correlation was consistent with differences in substituents and in the metals in the porphyrin core.

An application of the functional Boys-Bernardi counterpoise method to molecular potential surfaces

1973 ◽  
Vol 29 (2) ◽  
pp. 167-172 ◽  
Author(s):  
Allan Johansson ◽  
Peter Kollman ◽  
Steve Rothenberg
Keyword(s):  
Potential Surfaces ◽  
Molecular Potential ◽  
Counterpoise Method

scholarly journals A DFT study on the interaction of small molecules with alkali metal ion-exchanged ETS-10

2019 ◽  
Vol 234 (7-8) ◽  
pp. 483-493 ◽  
Author(s):  
Renjith S. Pillai ◽  
Miguel Jorge ◽  
José R.B. Gomes
Keyword(s):  
Alkali Metal ◽  
Metal Ion ◽  
Density Functional ◽  
Alkali Metal Cation ◽  
Basis Set ◽  
Dft Study ◽  
Base Case ◽  
Basis Set Superposition Error ◽  
Crystalline Materials ◽  
Counterpoise Method

Abstract In this paper, we present a systematic quantum-mechanical density functional theory (DFT) study of adsorption of small gas molecules in cation-exchanged Engelhard titanosilicate ETS-10 crystalline materials. Adsorbates with a range of polarities were considered, ranging from polar (H2O), quadrupolar (CO2 and N2), to apolar (CH4) atmospheric gases. Starting from the base-case of Na-ETS-10, other extra framework cations such as Li+, K+, Rb+ and Cs+ were considered. The DFT calculations were performed with the M06-L functional and were corrected for basis set superposition error with the counterpoise method in order to provide accurate and robust geometries and adsorption energies. For all adsorbates, the adsorption enthalpies decrease in the order Li+>Na+>K+>Rb+>Cs+, while adsorbate – cation interaction distances increase along the same order. For the two extreme cases, the enthalpies calculated at the M06-L/6-31++G** level of theory for CH4, N2, CO2, and H2O interaction with Li+(Cs+) exchanged materials are −21.8 (−1.7) kJ·mol−1, −19.0 (−10.7) kJ·mol−1, −34.4 (−21.3) kJ·mol−1, and −70.5 (−36.1) kJ·mol−1, respectively. Additionally, the calculated vibrational frequencies are found to be in quite good agreement with the characteristic vibrational modes of alkali metal cation-exchanged ETS-10 and also with the available experimental frequencies for CH4, N2, CO2, and H2O interactions with alkali metal cations in the 12-membered channel of ETS-10.

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