With the deepening of quantum chemistry research and the improvement of computing software, they play an important role in the process of scientific research and chemistry teaching. Quantum chemistry computing software can simulate and analyze the three-dimensional structure and electronic orbit of organic molecules and predict organic matter. The ultraviolet spectrum, infrared spectrum and nuclear magnetic resonance spectrum.
Figure 1. Result of spectrum prediction.
CD ComputaBio can provide a variety of spectral prediction services to calculate various spectra and spectral characteristics.
CD ComputaBio uses quantum chemistry ab initio calculation method in the quantum chemistry package Gauss-ian03. The density functional method (DFT) is used to optimize the stable geometric configuration and electronic structure of the compound at the level of B3LYP/6-311g*. The intrinsic energy can be obtained. The vibration of the corresponding configuration is calculated by the second derivative method of the energy spectrum, and typical vibration frequencies can be analyzed using the quantitative view software Gaussianview.
|Spectrum Prediction Service
|Our spectrum prediction service requires you to provide specific requirements.
|Decide according to your needs.
|We provide you with raw data and analysis service.
CD ComputaBio' spectrum prediction service can reduce the cost of later experimental screening. Spectrum prediction service is a personalized and customized innovative scientific research service. Before determining the corresponding analysis plan and price, each project needs to be evaluated. If you want to know more about service prices or technical details, please feel free to contact us.