Method and basis set investigation for trans-platinum(II) oxime complex
Year: 2015
Type: article
Abstract: The optimized molecular structure and stretching frequencies of platinum(II) oxime complex were investigated with HF, MP2, pure and hybrid DFT methods. CEP-4G, CEP-31G, CEP-121G, LANL2DZ, LANL2MB and SDD basis sets were used in calculations. Correlation coefficients of bond lengths and angles, computational job cpu time and stretching frequencies were used to determine the best method and basis set. The results show that HF/CEP-31G is the best level for bond lengths, angles and computational job cpu time. BPW91/CEP-31G is the best levels for stretching frequencies of oximato-bridged Pt(II) complex.
Source: DergiPark (Istanbul University)
Authors: Koray Sayın, Duran Karakaş
Institution: Sivas Cumhuriyet Üniversitesi
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Award: G6710964850
OpenAlex ID: W1572043433