Design and Characterization of Ftaxilide-Conjugated VPA-Hydroxyapatite Nanohybrids for Anti-mycobacterial Applications

This dataset contains density functional theory (DFT) computational data generated for the study: “Design and characterization of ftaxilide-conjugated VPA-Hydroxyapatite Nanohybrids for Anti-mycobacterial Applications.” The dataset includes raw Gaussian output files and derived spectroscopic and energetic analyses for ftaxilide (FTX) and nanoconjugate systems. All calculations were performed using the B3LYP functional with 6-31G and 3-21G basis sets. The data are organized into method-specific folders: Raw_Output_Files: Gaussian output (.log) files containing optimized geometries, total electronic energies, and vibrational calculations IR_Spectra: vibrational frequency data used to generate infrared spectra NMR_Spectra: calculated nuclear magnetic resonance (NMR) chemical shifts UV_Spectra: time-dependent DFT (TD-DFT) electronic transition data PES_Analysis: potential energy surface data for stability and conformational analysis All files are provided in standard text formats and are system-specific, clearly labeled with the method and basis set. Energies are reported in Hartree, vibrational frequencies in cm⁻¹, chemical shifts in ppm, and wavelengths in nm. These data enable reproduction of optimized structures, spectroscopic properties, and electronic characteristics of the studied systems, and support the theoretical interpretation of experimental findings reported in the associated study.