The MOBH35 Metal–Organic Barrier Heights Reconsidered: Performance of Local-Orbital Coupled Cluster Approaches in Different Static Correlation Regimes
Emmanouil Semidalas, Jan M. L. Martin
Abstract
[TPSS].
Topics & Concepts
Coupled clusterBenchmark (surveying)ChemistryBasis setCorrelationAtomic orbitalDensity functional theoryComputational chemistryPhysicsStatistical physicsMoleculeQuantum mechanicsThermodynamicsMathematicsGeodesyElectronGeometryGeographyAsymmetric Hydrogenation and CatalysisCatalytic Processes in Materials ScienceAmmonia Synthesis and Nitrogen Reduction