Sub 20 cm<sup>−1</sup> computational prediction of the CH bond energy – a case of systematic error in computational thermochemistry
James H. Thorpe, David Feller, David H. Bross, Branko Ruščić, John F. Stanton
Abstract
Benchmarking state-of-the-art computations of D 0 (CH) with Active Thermochemical Tables reveals a systematic error in prior high-level computations.
Topics & Concepts
ThermochemistryBond-dissociation energyBond energyStandard enthalpy of formationChemistryBond lengthDissociation (chemistry)Ionization energyAb initioError barSystematic errorAb initio quantum chemistry methodsComputational chemistryBenchmark (surveying)Standard enthalpy change of formationIonizationThermodynamicsPhysical chemistryIonMoleculeMathematicsPhysicsStatisticsOrganic chemistryGeodesyGeographyAdvanced Chemical Physics StudiesChemical Thermodynamics and Molecular StructureSpectroscopy and Quantum Chemical Studies