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Published October 19, 2025 | Version v1
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A DFT Study of Lignin Derivatives: Noncovalent Interactions and IR spectra of Mon-omers and Dimers

Authors/Creators

  • 1. ROR icon National Research and Innovation Agency

Contributors

  • 1. Research Center for Quantum Engineering Design, Universitas Airlangga: Surabaya, ID
  • 2. Universitas Jendral Soedirman

Description

FCHK.rar contains Gaussian output files (FChk) which serve as input files for Multiwfn software to generate noncovalent interaction (NCI) plots. The output files also used in Avogadro2 software to visualize the animation of vibrational modes.

IR_spectra.rar contains information about IR spectra for all monomers, dimers, biphenyl, and guaiacyl moeity. The files are used to plot IR spectra.

Log_files.rar contains standard Gaussian output files which used to get information of monomers, dimers, biphenyl, and guaiacyl moeity such as the total energy values, convergence, computation times, calculation parameters, etc

Files

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