Assessment of the DLPNO Binding Energies of Strongly Noncovalent Bonded Atmospheric Molecular Clusters
Gunnar Alexander Schmitz, Jonas Elm
Abstract
)-F12/cc-pVTZ-F12 using a tightPNO criterion which yields a mean deviation of 0.10 kcal/mol, with a maximum deviation of 0.20 kcal/mol, compared to the CCSD(F12*)(T)/CBS reference.
Topics & Concepts
Coupled clusterAbsolute deviationBasis setDensity functional theoryWave functionChemistryDimerBinding energyAtomic physicsComputational chemistryYield (engineering)Standard deviationMoleculeAnalytical Chemistry (journal)PhysicsThermodynamicsMathematicsStatisticsChromatographyOrganic chemistryAtmospheric chemistry and aerosolsAtmospheric Ozone and ClimateAdvanced Chemical Physics Studies