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optimized structure with the same method and basis set: Press the Calculate button in the GaussView toolbar and select Gaussian. In the Job Type dialog box, select 'NMR' and 'GIAO method'. In the Method dialog check that all parameters are the same as on geometry optimization. Insert a convenient title in the Title section.
Exploring the Molecular Structure of Imidazolium-Silica-Based Nanoparticle Networks by Combining Solid-State NMR Spectroscopy and First-Principles Calculations Overview of attention for article published in Chemistry - A European Journal, September 2014
RATIONALE. Combining computer-assisted structure elucidation (CASE) algorithms and density functional theory (DFT) calculations with measured anisotropic NMR parameters, specifically residual dipolar coupling (RDC), and residual chemical shift anisotropy (RCSA) holds strong promise as an effective alternative means of assigning three-dimensional (3D) molecular structures.
Also the NMR and UV-VIS spectra of 1B4NB have been recorded and analyzed. The molecular structures, fundamental vibrational frequencies and intensity of the vibrational bands are investigated and interpreted theoretically with the use of structure optimizations and normal coordinate force field calculations based on density
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Online calculator checks whether the system of vectors form the basis, with step by step solution fo free.
This calculator will find the infinite sum of arithmetic, geometric, power, and binomial series, as well as the partial sum, with steps shown (if possible). Variables in the bounds are assumed to be positive. If the calculator did not compute something or you have identified an error, please write it in comments...
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