Published May 8, 2025 | Version V1
Dataset Open

XYZ file of geometry optimized structure of CPTA-OH

Authors/Creators

  • 1. ROR icon Universität Ulm
  • 2. ROR icon Goethe University Frankfurt
  • 3. ROR icon Leibniz Institute of Photonic Technology
  • 4. ROR icon Friedrich Schiller University Jena
  • 5. Institut Catala de Nanociencia i Nanotecnologia
  • 6. ROR icon University of Girona
  • 7. University of Freiburg

Description

The molecular geometry of CPTA-OH was optimized without constraints, and the resulting structure was validated through vibrational frequency analysis.The B97D3 functional combined with the 6-31G(d,p) basis set was employed, incorporating empirical dispersion corrections via Grimme’s GD3BJ model with Becke-Johnson damping.

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