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Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective
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TLDR
Ab initio ligand field theory (AILFT) as discussed by the authors allows one to unambiguously extract all ligand fields parameters from relatively straightforward multi-reference ab initio calculations, and applies to mononuclear complexes in d n or f n configurations.About:
This article is published in Coordination Chemistry Reviews.The article was published on 2017-08-01. It has received 153 citations till now. The article focuses on the topics: Ligand field theory & Crystal field theory.read more
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The ORCA quantum chemistry program package
TL;DR: In this contribution to the special software-centered issue, the ORCA program package is described, which is a widely used program in various areas of chemistry and spectroscopy with a current user base of over 22 000 registered users in academic research and in industry.
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A linear cobalt(II) complex with maximal orbital angular momentum from a non-Aufbau ground state
Philip C. Bunting,Mihail Atanasov,Emil Damgaard-Møller,Mauro Perfetti,I. Crassee,Milan Orlita,Milan Orlita,Jacob Overgaard,Joris van Slageren,Frank Neese,Jeffrey R. Long,Jeffrey R. Long +11 more
TL;DR: It is shown that a cobalt ion is just barely affected by two linearly coordinated carbon ligands and, as such, exhibits maximal orbital angular momentum, an essential property for applications such as information storage and high-coercivity magnets.
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A platinum(II) metallonitrene with a triplet ground state.
Jian Sun,Josh Abbenseth,Hendrik Verplancke,Martin Diefenbach,Bas de Bruin,David Hunger,Christian Würtele,Joris van Slageren,Max C. Holthausen,Sven Schneider +9 more
TL;DR: It is reported that the photolysis of a platinum(ii) pincer azide complex enabled the crystallographic, spectroscopic, magnetic and computational characterization of a metallonitrene that is best described as a singly bonded atomic nitrogen diradical ligand bound to platinum(II).
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Strongly Red-Emissive Molecular Ruby [Cr(bpmp)2]3+ Surpasses [Ru(bpy)3]2.
Florian Reichenauer,Cui Wang,Cui Wang,Christoph Förster,Pit Boden,Naz Ugur,Ricardo Baez-Cruz,Jens Kalmbach,Luca M. Carrella,Eva Rentschler,Charusheela Ramanan,Gereon Niedner-Schatteburg,Markus Gerhards,Michael Seitz,Ute Resch-Genger,Katja Heinze +15 more
TL;DR: In this paper, a spin-flip emission band of the chromium complex [Cr(bpmp)2]3+ (bpmp = 2,6-bis(2-pyridylmethyl)pyridine) shifted to higher energy from ca. 780 nm observed for known highly emissive chromium(III) complexes to 709 nm.
References
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Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
TL;DR: A large set of more than 300 molecules representing all elements-except lanthanides-in their common oxidation states was used to assess the quality of the bases all across the periodic table, and recommendations are given which type of basis set is used best for a certain level of theory and a desired quality of results.
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
TL;DR: Numerical results for atoms, positive ions, and surfaces are close to the exact correlation energies, with major improvements over the original LM approximation for the ions and surfaces.
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Effect of the damping function in dispersion corrected density functional theory
TL;DR: It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT‐D methods has only a minor impact on the quality of the results and BJ‐damping seems to provide a physically correct short‐range behavior of correlation/dispersion even with unmodified standard functionals.