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Accurate estimation of enthalpies of formation for C-, H-, O-, and N-containing compounds using DLPNO-CCSD(T1)/CBS method

Olga V. Dorofeeva, Oxana N. Ryzhova

2021Structural Chemistry24 citationsDOI

Topics & Concepts

ChemistryIsodesmic reactionStandard enthalpy change of formationNitrobenzeneNitromethaneStandard enthalpy of formationComputational chemistryEnthalpyEnergetic materialThermodynamicsPhysical chemistryOrganic chemistryExplosive materialCatalysisPhysicsChemical Thermodynamics and Molecular StructurePhase Equilibria and ThermodynamicsThermal and Kinetic Analysis
Accurate estimation of enthalpies of formation for C-, H-, O-, and N-containing compounds using DLPNO-CCSD(T1)/CBS method | Litcius