A comparison of DLPNO-CCSD(T) and CCSD(T) method for the determination of the energetics of hydrogen atom transfer reactions
Subhasish Mallick, Bonasree Roy, Pradeep Kumar
Topics & Concepts
ChemistryOpen shellHydrogen atomEnergeticsAtomic physicsAtom (system on chip)HydrogenComputational chemistryBasis setTransfer (computing)Physical chemistryThermodynamicsDensity functional theoryPhysicsGroup (periodic table)Embedded systemOrganic chemistryParallel computingComputer scienceFree Radicals and AntioxidantsPhotochemistry and Electron Transfer StudiesSpectroscopy and Quantum Chemical Studies