Thermodynamic Properties Analysis Service

Overall solutions

We use Gausisan03 software package to complete all molecular orbital theory and density functional theory calculations. DFT-B3LYP/6-31G(2df,)P is used to optimize the molecular structure and calculate the vibration frequency and zero-point vibrational energy (ZP) E, low electron energy lec). The calculation is performed at the level of G3XMpZ.

CD ComputaBio can provide you with the following thermodynamic properties analysis service but not limit to:

• Internal energy is the sum of the kinetic energy of random thermal motion and the potential energy of intermolecular interactions of the molecules that make up an object.
• Enthalpy is a physical quantity related to internal energy. Whether a reaction is endothermic or exothermic under certain conditions is determined by the difference in enthalpy value between the product and the reactant, that is, the enthalpy change (△H).
• Entropy, one of the parameters that characterize the state of matter in thermodynamics, is represented by the symbol S, and its physical meaning is a measure of the degree of chaos in the system.

Our services

CD ComputaBio can offer you but not limited to:

• QM/MM computing service
• Density functional theory calculation
• Molecular electrostatic potential (MEP) calculation
• Natural bond orbit analysis (NBO) service

CD ComputaBio' thermodynamic properties analysis service can reduce the cost of later experiments. Thermodynamic properties analysis 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.

• AMES Test Service
• Molecular Volume Calculation Service
• Wavefunction Stability Testing Service
• Electrostatic Potential Mapping Service on Molecular Surface
• Molecular Structure Simulation Service
• Global Simulations of Enzymatic Catalysis