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Molecular Orbital Energy Prediction


The discovery of new materials and medications can be substantially accelerated by the capacity to anticipate material properties without resource-intensive experimental work. Orbitals are invaluable in providing models for bonding in molecules or between molecules and surfaces. Molecular orbitals(MO) are where most computational chemistry methods now begin. Alfa Chemistry offers its customers MO energy prediction services to solve their various application problems.

Our Calculation Methodology

'Ab initio' Molecular Orbital Calculations

We can calculate the electronic energy of a molecule by considering the overall electronic wave function as a product of molecular orbitals. The molecular wave function can be written as: y = y1y2y3y4...yn. Each molecular orbital yi is written as a linear combination of atomic orbitals. Molecular orbitals can be found by the Hartree-Fock method.

The ab initio molecular orbital theory is currently the best way to get the "right answer" for a wide range of molecular properties and energetics. Using composite methods such as FPD, reliable heats of generation can be obtained for gas-phase molecules containing most atoms in the periodic table with a chemical accuracy of ± 1 kcal/mol. Non-bonded interactions can be accurately predicted using these techniques as well.

Energy of Bonding and Antibonding Molecular Orbitals.Fig 1. Energy of Bonding and Antibonding Molecular Orbitals. (Shi L-B, et al. 2020)

Machine Learning Methods

Although ab initio techniques are capable of reliably and precisely making such predictions, they are too expensive to be used in large-scale computations. We may use these datasets as benchmarks for training models and quickly predict outcomes on much bigger datasets thanks to recent developments in artificial intelligence and machine learning as well as the availability of sizable datasets produced from quantum mechanics. The machine-readable fingerprints of the molecules, which contain information about their chemical characteristics and topology, are crucial to the success of these machine learning models.

Our Service

Project NameMolecular Orbital Energy Prediction Service
DeliverablesWe provide all raw data and analysis services to our customers.
Samples RequirementOur services require specific requirements from you.
Timeline DecideAccording to customers' needs
PricePlease contact us for an inquiry

Alfa Chemistry can also provide you with but not limited to:

  • HOMO and LUMO Prediction

Types of Molecular Orbitals and Energy

  • Bonding orbitals are used in MO theory to describe the attractive interactions between the atomic orbitals of two or more atoms in a molecule. They have less energy than the atomic orbitals that make them up, which makes it easier for molecules to form chemical bonds.
  • The energy of the molecule in relation to the separated atoms increases as a result of anti-bonding orbitals, which weaken the chemical bonds between two atoms. Their energy is higher than that of their constituent atomic orbitals, which prevents molecules from attaching together.
  • The electron occupation of non-bonding orbitals neither increases nor decreases the bonding order between the atoms involved. Its energy is the same as that of their constituent atomic orbitals, and therefore has no effect on the bonding of the molecule to the molecule. The non-bonding orbital's energy level often lies between the valence shell bonding orbital's lower energy and the equivalent antibonding orbital's higher energy. As a result, the molecular orbitals with non-bonding electrons are typically the ones that are most occupied (HOMO).

Types of Molecular Orbitals and Energy

Alfa Chemistry provides global customers with fast, professional, high-quality molecular orbital energy prediction services at competitive prices to meet innovative scientific research needs. Our customers can directly contact our staff and provide timely feedback on their inquiries. If you are interested in our services, please contact us for more details.


  • Shi L-B, et al. (2014). "Structure and Bonding in Organic Compounds." Organic Chemistry. Structure, Mechanism, and Synthesis: 1-39.

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