Molecular Ionization Potential Calculation Service

Vivian Smith16 Aug, 2023Health

CD ComputaBio provides you with ionization potential calculation services. The following are the steps to calculate vertical ionization potential and vertical affinity: First optimize the structure of neutral molecules. Based on the neutral molecular structure, the same method is used to calculate the single-point energy of +1 valent ions (for calculating ionization energy) or -1 valent ions (for calculating affinity). According to the ionization potential or affinity formula, energy is subtracted.