Structures of d<sup>4</sup> MH<sub>3</sub>X: a Computational Study of the Influence of the Metal and the Ligands

Poblador‐Bahamonde, Amalia I.; Raynaud, Christophe; Eisenstein, Odile

doi:10.1021/ic3001448

Inorg. Chem.

2012

DOI: 10.1021/ic3001448

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Structures of d⁴ MH₃X: a Computational Study of the Influence of the Metal and the Ligands

Amalia I. Poblador‐Bahamonde

Christophe Raynaud

Odile Eisenstein

Abstract: Density functional theory (DFT, PBE0, and range separated DFT, RSH + MP2) and coupled-cluster with single and double and perturbative triple excitations (CCSD-(T)) calculations have been used to probe the structural preference of d 4 MH 3 X q (M = Ru, Os, Rh + , Ir + , and Re −

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Structures of d⁴ MH₃X: a Computational Study of the Influence of the Metal and the Ligands

Abstract: Density functional theory (DFT, PBE0, and range separated DFT, RSH + MP2) and coupled-cluster with single and double and perturbative triple excitations (CCSD-(T)) calculations have been used to probe the structural preference of d 4 MH 3 X q (M = Ru, Os, Rh + , Ir + , and Re −

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References 51 publications

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Structures of d4 MH3X: a Computational Study of the Influence of the Metal and the Ligands

Abstract: Density functional theory (DFT, PBE0, and range separated DFT, RSH + MP2) and coupled-cluster with single and double and perturbative triple excitations (CCSD-(T)) calculations have been used to probe the structural preference of d 4 MH 3 X q (M = Ru, Os, Rh + , Ir + , and Re −

Cited by 0 publications

References 51 publications

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Structures of d⁴ MH₃X: a Computational Study of the Influence of the Metal and the Ligands