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D. Feller, “The Role of Databases in Support of Computational Chemistry Calculations,” Journal of Computational Chemistry, Vol. 17, No. 13, 1996, pp. 1571-1586. doi:10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P

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• TITLE: A DFT/ECP-Small Basis Set Modelling of Cisplatin: Molecular Structure and Vibrational Spectrum

  AUTHORS: Nicolay I. Dodoff

  KEYWORDS: Cisplatin; DFT Calculations; Basis Set; Effective Core Potential; Molecular Structure; Vibrational Analysis

  JOURNAL NAME: Computational Molecular Bioscience, Vol.2 No.2, June 29, 2012

  ABSTRACT: A DFT conformational and vibrational analysis of a single molecule of cisplatin (cis-[Pt(NH3)2Cl2]) was performed by means of PW91 functional and LANL08 ECP basis set for the Pt atom. 3-21G and 3-21G* Basis sets were used for the remaining atoms. All the initially chosen conformations were found to converge to the global minimum conformation of C2v symmetry with H atoms lying in the coordination plane and pointing to the Cl atoms. The computational results were compared with the newest experimental structural data and with the vibrational spectroscopic data for cisplatin, obtained by other workers. The chosen level of theory was found to describe satisfactory the molecular structure (r. m. s. of the relative deviations ≤ 6%) and the harmonic vibrational frequencies (r. m. s. of the relative deviations ≤ 5%) of cisplatin.