Vibrational frequencies and intramolecular force constants for cisplatin: assessing the role of the platinum basis set and relativistic effects

2021 ◽  
Vol 27 (11) ◽  
Author(s):  
Caroline A. de Almeida ◽  
Larissa P. N. M. Pinto ◽  
Hélio F. Dos Santos ◽  
Diego F. S. Paschoal
Keyword(s):  
Relativistic Effects ◽  
Vibrational Frequencies ◽  
Force Constants ◽  
Basis Set

A Comprehensive Computational Study on OCH+-Rg (Rg = He, Ne, Ar, Kr, Xe) Complexes

2003 ◽  
Vol 68 (3) ◽  
pp. 489-508 ◽  
Author(s):  
Yinghong Sheng ◽  
Jerzy Leszczynski
Keyword(s):  
Computational Study ◽  
Relativistic Effects ◽  
Dft Method ◽  
Basis Set ◽  
Rare Gas ◽  
Geometrical Parameters ◽  
Minor Effect ◽  
Dissociation Energies ◽  
Equilibrium Geometries

The equilibrium geometries, harmonic vibrational frenquencies, and the dissociation energies of the OCH+-Rg (Rg = He, Ne, Ar, Kr, and Xe) complexes were calculated at the DFT, MP2, MP4, CCSD, and CCSD(T) levels of theory. In the lighter OCH+-Rg (Rg = He, Ne, Ar) rare gas complexes, the DFT and MP4 methods tend to produce longer Rg-H+ distance than the CCSD(T) level value, and the CCSD-calculated Rg-H+ bond lengths are slightly shorter. DFT method is not reliable to study weak interaction in the OCH+-He and OCH+-Ne complexes. A qualitative result can be obtained for OCH+-Ar complex by using the DFT method; however, a higher-level method using a larger basis set is required for the quantitative predictions. For heavier atom (Kr, Xe)-containing complexes, only the CCSD method predicted longer Rg-H+ distance than that obtained at the CCSD(T) level. The DFT method can be applied to obtain the semiquantitative results. The relativistic effects are expected to have minor effect on the geometrical parameters, the H+-C stretching mode, and the dissociation energy. However, the dissociation energies are sensitive to the quality of the basis set. The nature of interaction between the OCH+ ion and Rg atoms was also analyzed in terms of the interaction energy components.

Basis Set Limit CCSD(T) Harmonic Vibrational Frequencies†

2007 ◽  
Vol 111 (44) ◽  
pp. 11242-11248 ◽  
Author(s):  
David P. Tew ◽  
Wim Klopper ◽  
Miriam Heckert ◽  
Jürgen Gauss
Keyword(s):  
Vibrational Frequencies ◽  
Basis Set

The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin

2012 ◽  
Vol 33 (29) ◽  
pp. 2292-2302 ◽  
Author(s):  
Diego Paschoal ◽  
Bruna L. Marcial ◽  
Juliana Fedoce Lopes ◽  
Wagner B. De Almeida ◽  
Hélio F. Dos Santos
Keyword(s):  
Basis Set ◽  
Quantum Mechanical ◽  
Mechanical Theory ◽  
Quantum Mechanical Theory
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