Simplification of the CBS-QB3 Method for Predicting Gas-Phase Deprotonation Free Energies

Show simple item record Casasnovas Perera, Rodrigo Frau Munar, Juan Ortega Castro, Joaquín Salvá Salvá, A. Donoso Pardo, Josefa Laurentina Muñoz Izquierdo, Francisco 2018-11-19T08:55:46Z
dc.description.abstract [eng] Simplified versions of CBS-QB3 model chemistry were used to calculate the free energies of 36 deprotonation reactions in the gas phase. The best such version, S9, excluded coupled cluster calculation [CCSD(T)], and empirical ( Eemp) and spinorbit ( Eint) correction terms. The mean absolute deviation and root mean square thus obtained (viz. 1.24 and 1.56 kcal/mol, respectively) were very-close to those provided by the original CBS-QB3 method (1.19 and 1.52 kcal/mol, respectively). The highaccuracy of the proposed simplification and its computational expeditiousness make it an excellent choice for energy calculations on gas-phase deprotonation reactions in complex systems.
dc.format application/pdf
dc.relation.isformatof Versió preprint del document publicat a:
dc.relation.ispartof International Journal of Quantum Chemistry, 2010, vol. 110, p. 323-330
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Simplification of the CBS-QB3 Method for Predicting Gas-Phase Deprotonation Free Energies
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/submittedVersion 2018-11-19T08:55:46Z info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.subject.keywords AGE
dc.subject.keywords Chemical Kinetics
dc.subject.keywords Pyridoxamine (PM)
dc.subject.keywords DFT
dc.subject.keywords Cu (II) complexes
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess

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