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The results of theoretical calculations for the spectra of the title compound were compared with the observed spectra. The total (TDOS), partial (PDOS) density of state and overlap population density of state (OPDOS) diagrams analysis were made using GaussSum 2.2 program. After the geometry of the molecule was optimized, vibration wavenumbers and fundamental vibration wavenumbers were assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with VEDA 4 program. The theoretical calculations for the molecular structure and spectroscopies were performed with DFT (B3LYP) and 6-311G(d,p) basis set calculations using the Gaussian 09 program. HOMO-LUMO analysis and molecular electrostatic potential (MEP) analysis were performed. H-1 and C-13 NMR spectra and UV-Vis spectrum were recorded in DMSO solution. FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. The molecular structure and vibrations of 5- isophthalic acid (MePIFA) were investigated by infrared and Raman spectroscopies, UV-Vis, H-1 and C-13 NMR spectroscopic techniques and NBO analysis. From the previous analysis, we know an algorithm that solves it with running time in (n.
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This project hosts tools used for analysis of. Structural investigation of a self-assembled monolayer material 5- isophthalic acid for organic light-emitting devices So, what is the time complexity of the gaussSum. GaussSum parses the output of ADF, GAMESS, GAMESS-UK, and Gaussian to extract useful information: GaussSum parses the output of ADF, GAMESS, GAMESS-UK, and Gaussian to extract useful information: progress of geometry optimisation, UV/IR/Raman spectra, MO contributions and more.