Ionization energies of metallocenes: a coupled cluster study of cobaltocene
Heiðar Már Aðalsteinsson, Ragnar Björnsson
Abstract
) and PNO extrapolation contributions turn out to be even more important. The results give errors close to the experimental uncertainty, similar to recent auxiliary-field quantum Monte Carlo results. The quality of the reference determinant orbitals is identified as the main source of uncertainty in CCSD(T) calculations of metallocenes.
Topics & Concepts
CobaltoceneExtrapolationIonizationChemistryCoupled clusterCluster (spacecraft)Computational chemistryIonization energyMetalloceneAtomic physicsFerroceneMoleculePhysical chemistryPhysicsIonOrganic chemistryMathematicsPolymerMathematical analysisElectrodeElectrochemistryPolymerizationComputer scienceProgramming languageAdvanced Chemical Physics StudiesMass Spectrometry Techniques and ApplicationsCatalysis and Oxidation Reactions