XYZ file of geometry optimized structure of CPTA-OH
收藏官方服务：
资源简介：
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.
提供机构：
Zenodo创建时间：
2025-05-08
