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Calculation of vertical and adiabatic ionization potentials for some benzaldehydes using hybrid DFT, multilevel G3B3 and MP2 methods

Zaki Safi, Nuha Wazzan, Halima Aqel

2022Chemical Physics Letters38 citationsDOI

Topics & Concepts

Adiabatic processBasis setIonizationIonization energyComputational chemistryBasis (linear algebra)ChemistryAtomic physicsDensity functional theoryThermodynamicsPhysicsMathematicsOrganic chemistryGeometryIonFree Radicals and AntioxidantsThermal and Kinetic AnalysisChemical Thermodynamics and Molecular Structure
Calculation of vertical and adiabatic ionization potentials for some benzaldehydes using hybrid DFT, multilevel G3B3 and MP2 methods | Litcius