A guide to benchmarking enzymatically catalysed reactions: the importance of accurate reference energies and the chemical environment
Dominique A. Wappett, Lars Goerigk
Topics & Concepts
BenchmarkingBenchmark (surveying)Coupled clusterSet (abstract data type)Computer scienceBasis setRanking (information retrieval)Limit (mathematics)Cluster (spacecraft)Basis (linear algebra)Quality (philosophy)Density functional theoryComputational chemistryChemistryData miningStatistical physicsMathematicsMachine learningMoleculePhysicsQuantum mechanicsProgramming languageGeodesyGeographyBusinessMarketingGeometryOrganic chemistryMathematical analysisMacrophage Migration Inhibitory FactorChemical Reaction MechanismsClick Chemistry and Applications