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Literature DB >> 26605585

Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6](2+) (M = Fe, Co).

Latévi Max Lawson Daku¹, Francesco Aquilante², Timothy W Robinson³, Andreas Hauser¹.

Abstract

Entities: Chemical Gene

Year: 2012 PMID： 26605585 DOI： 10.1021/ct300592w

Source DB: PubMed Journal: J Chem Theory Comput ISSN： 1549-9618 Impact factor: 6.006

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11 in total

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5. In Search of the Reason for the Breathing Effect of MIL53 Metal-Organic Framework: An ab Initio Multiconfigurational Study.

Authors: Oskar Weser; Valera Veryazov
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Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6](2+) (M = Fe, Co).

1. Spin states of Mn(III) meso-tetraphenylporphyrin chloride assessed by density functional methods.

2. Reconciling Local Coupled Cluster with Multireference Approaches for Transition Metal Spin-State Energetics.

3. Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet-Triplet Gaps of Biradicals.

4. FCIQMC-Tailored Distinguishable Cluster Approach: Open-Shell Systems.

5. In Search of the Reason for the Breathing Effect of MIL53 Metal-Organic Framework: An ab Initio Multiconfigurational Study.

6. The IPEA dilemma in CASPT2.

7. Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group.

8. Improving the Light-Induced Spin Transition Efficiency in Ni(II)-Based Macrocyclic-Ligand Complexes.

9. Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics.

10. A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes.