Singlet–triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory

Orms, Natalie; Krylov, Anna I.

doi:10.1039/c7cp07356a

Title: Singlet–triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory

Journal Article · Mon Jan 01 00:00:00 EST 2018 · Physical Chemistry Chemical Physics. PCCP (Print)

DOI:https://doi.org/10.1039/c7cp07356a· OSTI ID:1539888

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Department of Chemistry; University of Southern California; Los Angeles; USA

We present the first analysis of natural orbitals and diradical character of eight binuclear copper complexes, which are of interest as building blocks of molecular magnets.

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Research Organization:: Univ. of Southern California, Los Angeles, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: FG02-05ER15685

OSTI ID:: 1539888

Journal Information:: Physical Chemistry Chemical Physics. PCCP (Print), Vol. 20, Issue 19; ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

References (88)

Quantum computing in molecular magnets Leuenberger, Michael N.; Loss, Daniel Nature, Vol. 410, Issue 6830 https://doi.org/10.1038/35071024	journal	April 2001
Direct Observation of Quantum Coherence in Single-Molecule Magnets Schlegel, C.; van Slageren, J.; Manoli, M. Physical Review Letters, Vol. 101, Issue 14 https://doi.org/10.1103/PhysRevLett.101.147203	journal	October 2008
A scalable architecture for quantum computation with molecular nanomagnets Jenkins, M. D.; Zueco, D.; Roubeau, O. Dalton Trans., Vol. 45, Issue 42 https://doi.org/10.1039/C6DT02664H	journal	January 2016
Organometallic Single-Molecule Magnets Layfield, Richard A. Organometallics, Vol. 33, Issue 5 https://doi.org/10.1021/om401107f	journal	January 2014
The Electronic Properties of Diradicals Salem, Lionel; Rowland, Colin Angewandte Chemie International Edition in English, Vol. 11, Issue 2 https://doi.org/10.1002/anie.197200921	journal	February 1972
Neutral and Charged Biradicals, Zwitterions, Funnels in S1, and Proton Translocation: Their Role in Photochemistry, Photophysics, and Vision Bonačić-Koutecký, Vlasta; Koutecký, Jaroslav; Michl, Josef Angewandte Chemie International Edition in English, Vol. 26, Issue 3 https://doi.org/10.1002/anie.198701701	journal	March 1987
Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study Slipchenko, Lyudmila V.; Krylov, Anna I. The Journal of Chemical Physics, Vol. 117, Issue 10 https://doi.org/10.1063/1.1498819	journal	September 2002
Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach Orms, Natalie; Rehn, Dirk R.; Dreuw, Andreas Journal of Chemical Theory and Computation, Vol. 14, Issue 2 https://doi.org/10.1021/acs.jctc.7b01012	journal	January 2018
Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians Malrieu, Jean Paul; Caballol, Rosa; Calzado, Carmen J. Chemical Reviews, Vol. 114, Issue 1 https://doi.org/10.1021/cr300500z	journal	September 2013
Zur Theorie des Ferromagnetismus Heisenberg, W. Zeitschrift f�r Physik, Vol. 49, Issue 9-10 https://doi.org/10.1007/BF01328601	journal	September 1928
On the Theory of Quantum Mechanics Dirac, P. A. M. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 112, Issue 762 https://doi.org/10.1098/rspa.1926.0133	journal	October 1926
Termstruktur und Zeemaneffekt der Multipletts Land�, A. Zeitschrift f�r Physik, Vol. 15, Issue 1 https://doi.org/10.1007/BF01330473	journal	December 1923
Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required Mayhall, Nicholas J.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 141, Issue 13 https://doi.org/10.1063/1.4896659	journal	October 2014
Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still Only One Spin–Flip Required Mayhall, Nicholas J.; Head-Gordon, Martin The Journal of Physical Chemistry Letters, Vol. 6, Issue 10 https://doi.org/10.1021/acs.jpclett.5b00733	journal	May 2015
Valence bond description of antiferromagnetic coupling in transition metal dimers Noodleman, Louis The Journal of Chemical Physics, Vol. 74, Issue 10 https://doi.org/10.1063/1.440939	journal	May 1981
Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory: Application to a Mn ^III /Mn ^IV Model Compound Sinnecker, Sebastian; Neese, Frank; Noodleman, Louis Journal of the American Chemical Society, Vol. 126, Issue 8 https://doi.org/10.1021/ja0390202	journal	March 2004
Restricted Ensemble-Referenced Kohn−Sham versus Broken Symmetry Approaches in Density Functional Theory: Magnetic Coupling in Cu Binuclear Complexes Moreira, Ibério de P. R.; Costa, Ramon; Filatov, Michael Journal of Chemical Theory and Computation, Vol. 3, Issue 3 https://doi.org/10.1021/ct7000057	journal	March 2007
Application of spin-restricted open-shell Kohn–Sham method to atomic and molecular multiplet states Filatov, Michael; Shaik, Sason The Journal of Chemical Physics, Vol. 110, Issue 1 https://doi.org/10.1063/1.477941	journal	January 1999
Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory Zhekova, Hristina R.; Seth, Michael; Ziegler, Tom The Journal of Chemical Physics, Vol. 135, Issue 18 https://doi.org/10.1063/1.3658643	journal	November 2011
Density Functional/Poisson-Boltzmann Calculations of Redox Potentials for Iron-Sulfur Clusters Mouesca, Jean-Marie; Chen, Jun L.; Noodleman, Louis Journal of the American Chemical Society, Vol. 116, Issue 26 https://doi.org/10.1021/ja00105a033	journal	December 1994
Theoretical Approaches to Direct Exchange Couplings between Divalent Chromium Ions in Naked Dimers, Tetramers, and Clusters Nishino, Masamichi; Yamanaka, Syusuke; Yoshioka, Yasunori The Journal of Physical Chemistry A, Vol. 101, Issue 4 https://doi.org/10.1021/jp962091l	journal	January 1997
Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches Soda, T.; Kitagawa, Y.; Onishi, T. Chemical Physics Letters, Vol. 319, Issue 3-4 https://doi.org/10.1016/S0009-2614(00)00166-4	journal	March 2000
Excitation Energies from Spin-Restricted Ensemble-Referenced Kohn−Sham Method: A State-Average Approach ^† Kazaryan, Andranik; Heuver, Jeroen; Filatov, Michael The Journal of Physical Chemistry A, Vol. 112, Issue 50 https://doi.org/10.1021/jp8033837	journal	December 2008
Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals Krylov, Anna I. Accounts of Chemical Research, Vol. 39, Issue 2 https://doi.org/10.1021/ar0402006	journal	February 2006
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model Krylov, Anna I. Chemical Physics Letters, Vol. 338, Issue 4-6 https://doi.org/10.1016/S0009-2614(01)00287-1	journal	April 2001
Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene Levchenko, Sergey V.; Krylov, Anna I. The Journal of Chemical Physics, Vol. 120, Issue 1 https://doi.org/10.1063/1.1630018	journal	January 2004
The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals Shao, Yihan; Head-Gordon, Martin; Krylov, Anna I. The Journal of Chemical Physics, Vol. 118, Issue 11 https://doi.org/10.1063/1.1545679	journal	March 2003
General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks Bernard, Yves A.; Shao, Yihan; Krylov, Anna I. The Journal of Chemical Physics, Vol. 136, Issue 20 https://doi.org/10.1063/1.4714499	journal	May 2012
Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz Lefrancois, Daniel; Wormit, Michael; Dreuw, Andreas The Journal of Chemical Physics, Vol. 143, Issue 12 https://doi.org/10.1063/1.4931653	journal	September 2015
Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries, and vibrational frequencies Slipchenko, Lyudmila V.; Krylov, Anna I. The Journal of Chemical Physics, Vol. 118, Issue 15 https://doi.org/10.1063/1.1561052	journal	April 2003
Electronic structure of the 1,3,5-tridehydrobenzene triradical in its ground and excited states Slipchenko, Lyudmila V.; Krylov, Anna I. The Journal of Chemical Physics, Vol. 118, Issue 21 https://doi.org/10.1063/1.1569845	journal	June 2003
5-Dehydro-1,3-quinodimethane: A Hydrocarbon with an Open-Shell Doublet Ground State Slipchenko, Lyudmila V.; Munsch, Tamara E.; Wenthold, Paul G. Angewandte Chemie International Edition, Vol. 43, Issue 6 https://doi.org/10.1002/anie.200352990	journal	January 2004
Structure, vibrational frequencies, ionization energies, and photoelectron spectrum of the para-benzyne radical anion Vanovschi, Vitalii; Krylov, Anna I.; Wenthold, Paul G. Theoretical Chemistry Accounts, Vol. 120, Issue 1-3 https://doi.org/10.1007/s00214-007-0305-7	journal	May 2007
Photoelectron Spectroscopy Study of Quinonimides Hossain, Ekram; Deng, Shihu M.; Gozem, Samer Journal of the American Chemical Society, Vol. 139, Issue 32 https://doi.org/10.1021/jacs.7b05197	journal	August 2017
Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator Lefrancois, Daniel; Rehn, Dirk R.; Dreuw, Andreas The Journal of Chemical Physics, Vol. 145, Issue 8 https://doi.org/10.1063/1.4961298	journal	August 2016
Characterizing unpaired electrons from the one-particle density matrix Head-Gordon, Martin Chemical Physics Letters, Vol. 372, Issue 3-4 https://doi.org/10.1016/S0009-2614(03)00422-6	journal	April 2003
New tools for the systematic analysis and visualization of electronic excitations. I. Formalism Plasser, Felix; Wormit, Michael; Dreuw, Andreas The Journal of Chemical Physics, Vol. 141, Issue 2 https://doi.org/10.1063/1.4885819	journal	July 2014
Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory Valero, Rosendo; Illas, Francesc; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 7, Issue 11 https://doi.org/10.1021/ct200393s	journal	October 2011
Calculation of Exchange Coupling Constants in Triply-Bridged Dinuclear Cu(II) Compounds Based on Spin-Flip Constricted Variational Density Functional Theory Seidu, Issaka; Zhekova, Hristina R.; Seth, Michael The Journal of Physical Chemistry A, Vol. 116, Issue 9 https://doi.org/10.1021/jp209507n	journal	February 2012
Spin-state energies of heme-related models from spin-flip TDDFT calculations Zhao, Hui; Fang, Changfeng; Gao, Jun Physical Chemistry Chemical Physics, Vol. 18, Issue 42 https://doi.org/10.1039/C6CP04826A	journal	January 2016
New ferromagnetic dinuclear triply-bridged copper(II) compounds containing carboxylato bridges: Synthesis, X-ray structure and magnetic properties Youngme, Sujittra; Phatchimkun, Jaturong; Wannarit, Nanthawat Polyhedron, Vol. 27, Issue 1 https://doi.org/10.1016/j.poly.2007.09.009	journal	January 2008
Synthesis, chemical characterization, X-ray crystal structure and magnetic properties of oxalato-bridged copper(II) binuclear complexes with 2,2′-bipyridine and diethylenetriamine as peripheral ligands Castillo, Oscar; Muga, Iñaki; Luque, Antonio Polyhedron, Vol. 18, Issue 8-9 https://doi.org/10.1016/S0277-5387(98)00421-5	journal	March 1999
Refined crystal structure of tetra-µ-acetato-bisaquodicopper( II ) de Meester, Patrice; Fletcher, Steven R.; Skapski, Andrzej C. J. Chem. Soc., Dalton Trans., Issue 23 https://doi.org/10.1039/DT9730002575	journal	January 1973
The Structures of Two Oxalato-bridged Cu Dimers; [Cu2(Me4en)2(C2O4)(H2O)2](PF6)2.2H2O and [Cu2(Et5dien)2(C2O4)](PF6)2. Sletten, Jorunn; Kukkonen, Helena; Raikas, Tuovi Acta Chemica Scandinavica, Vol. 37a https://doi.org/10.3891/acta.chem.scand.37a-0569	journal	January 1983
Design of .mu.-oxalato copper(II) binuclear complexes exhibiting expected magnetic properties Julve, Miguel; Verdaguer, Michel; Gleizes, Alain Inorganic Chemistry, Vol. 23, Issue 23 https://doi.org/10.1021/ic00191a028	journal	November 1984
Magneto-structural correlations in binuclear copper(ii) compounds bridged by a ferrocenecarboxylato(–1) and an hydroxo- or methoxo-ligands López, Concepción; Costa, Ramon; Illas, Francesc Dalton Transactions, Issue 13 https://doi.org/10.1039/b502264a	journal	January 2005
Structural dependence of the singlet-triplet gap in doubly bridged copper dimers: a variational CI calculation Castell, Oscar; Miralles, Josefa; Caballol, Rosa Chemical Physics, Vol. 179, Issue 3 https://doi.org/10.1016/0301-0104(94)87014-4	journal	February 1994
Ferromagnetic Copper(II) Complex Containing Ferrocenecarboxylato Bridging Ligands López, Concepción; Costa, Ramon; Illas, Francesc Inorganic Chemistry, Vol. 39, Issue 20 https://doi.org/10.1021/ic000521n	journal	October 2000
Crystal Structures and Magnetic Properties of Novel μ-Carboxylato-μ-Hydroxo-Bridged Binuclear Copper(II) Complexes with 1,10-Phenanthroline Tokii, Tadashi; Hamamura, Naohiko; Nakashima, Michio Bulletin of the Chemical Society of Japan, Vol. 65, Issue 5 https://doi.org/10.1246/bcsj.65.1214	journal	May 1992
Introduction of a New Theory for the Calculation of Magnetic Coupling Based on Spin–Flip Constricted Variational Density Functional Theory. Application to Trinuclear Copper Complexes which Model the Native Intermediate in Multicopper Oxidases Zhekova, Hristina; Seth, Michel; Ziegler, Tom Journal of Chemical Theory and Computation, Vol. 7, Issue 6 https://doi.org/10.1021/ct200141v	journal	May 2011
Triradicals Krylov, Anna I. The Journal of Physical Chemistry A, Vol. 109, Issue 47 https://doi.org/10.1021/jp0528212	journal	December 2005
A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions? Sears, John S.; Sherrill, C. David; Krylov, Anna I. The Journal of Chemical Physics, Vol. 118, Issue 20 https://doi.org/10.1063/1.1568735	journal	May 2003
The performance of time-dependent density functional theory based on a noncollinear exchange-correlation potential in the calculations of excitation energies Wang, Fan; Ziegler, Tom The Journal of Chemical Physics, Vol. 122, Issue 7 https://doi.org/10.1063/1.1844299	journal	February 2005
Spin-flip time dependent density functional theory for singlet–triplet splittings in σ,σ-biradicals Rinkevicius, Zilvinas; Ågren, Hans Chemical Physics Letters, Vol. 491, Issue 4-6 https://doi.org/10.1016/j.cplett.2010.03.074	journal	May 2010
Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character Rinkevicius, Zilvinas; Vahtras, Olav; Ågren, Hans The Journal of Chemical Physics, Vol. 133, Issue 11 https://doi.org/10.1063/1.3479401	journal	September 2010
Low-Energy Magnetic Excitations of the ${Mn}_{12}$ -Acetate Spin Cluster Observed by Neutron Scattering Mirebeau, I.; Hennion, M.; Casalta, H. Physical Review Letters, Vol. 83, Issue 3 https://doi.org/10.1103/PhysRevLett.83.628	journal	July 1999
Magnetic Circular Dichroism Spectroscopy as a Probe of Geometric and Electronic Structure of Cobalt(II)-Substituted Proteins: Ground-State Zero-Field Splitting as a Coordination Number Indicator Larrabee, James A.; Alessi, Christopher M.; Asiedu, Esi T. Journal of the American Chemical Society, Vol. 119, Issue 18 https://doi.org/10.1021/ja963555w	journal	May 1997
First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets Atanasov, Mihail; Aravena, Daniel; Suturina, Elizaveta Coordination Chemistry Reviews, Vol. 289-290 https://doi.org/10.1016/j.ccr.2014.10.015	journal	April 2015
Calculation of Zero-Field Splittings, g-Values, and the Relativistic Nephelauxetic Effect in Transition Metal Complexes. Application to High-Spin Ferric Complexes ^† Neese, Frank; Solomon, Edward I. Inorganic Chemistry, Vol. 37, Issue 26 https://doi.org/10.1021/ic980948i	journal	December 1998
Spin−Spin Contributions to the Zero-Field Splitting Tensor in Organic Triplets, Carbenes and BiradicalsA Density Functional and Ab Initio Study Sinnecker, Sebastian; Neese, Frank The Journal of Physical Chemistry A, Vol. 110, Issue 44 https://doi.org/10.1021/jp0643303	journal	November 2006
First-principles calculations of zero-field splitting parameters Ganyushin, Dmitry; Neese, Frank The Journal of Chemical Physics, Vol. 125, Issue 2 https://doi.org/10.1063/1.2213976	journal	July 2006
A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes Munzarová, Markéta; Kaupp, Martin The Journal of Physical Chemistry A, Vol. 103, Issue 48 https://doi.org/10.1021/jp992303p	journal	December 1999
Anomalous paramagnetism of copper acetate Bleaney, Brebis; Powers, K. D. Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 214, Issue 1119, p. 451-465 https://doi.org/10.1098/rspa.1952.0181	journal	October 1952
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections Chai, Jeng-Da; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 10, Issue 44 https://doi.org/10.1039/b810189b	journal	January 2008
A multicenter numerical integration scheme for polyatomic molecules Becke, A. D. The Journal of Chemical Physics, Vol. 88, Issue 4 https://doi.org/10.1063/1.454033	journal	February 1988
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Density-functional approximation for the correlation energy of the inhomogeneous electron gas Perdew, John P. Physical Review B, Vol. 33, Issue 12 https://doi.org/10.1103/PhysRevB.33.8822	journal	June 1986
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
Accurate and simple analytic representation of the electron-gas correlation energy Perdew, John P.; Wang, Yue Physical Review B, Vol. 45, Issue 23, p. 13244-13249 https://doi.org/10.1103/PhysRevB.45.13244	journal	June 1992
Density‐functional thermochemistry. II. The effect of the Perdew–Wang generalized‐gradient correlation correction Becke, Axel D. The Journal of Chemical Physics, Vol. 97, Issue 12 https://doi.org/10.1063/1.463343	journal	December 1992
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals Zhao, Yan; Truhlar, Donald G. Theoretical Chemistry Accounts, Vol. 120, Issue 1-3 https://doi.org/10.1007/s00214-007-0310-x	journal	July 2007
Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals Yu, Haoyu S.; Zhang, Wenjing; Verma, Pragya Physical Chemistry Chemical Physics, Vol. 17, Issue 18 https://doi.org/10.1039/C5CP01425E	journal	January 2015
MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids Yu, Haoyu S.; He, Xiao; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 12, Issue 3 https://doi.org/10.1021/acs.jctc.5b01082	journal	February 2016
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny Molecular Physics, Vol. 113, Issue 2 https://doi.org/10.1080/00268976.2014.952696	journal	September 2014
Q-Chem: an engine for innovation: Q-Chem: an engine for innovation Krylov, Anna I.; Gill, Peter M. W. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 3 https://doi.org/10.1002/wcms.1122	journal	November 2012
Time-dependent density functional theory based on a noncollinear formulation of the exchange-correlation potential Wang, Fan; Ziegler, Tom The Journal of Chemical Physics, Vol. 121, Issue 24 https://doi.org/10.1063/1.1821494	journal	January 2004
General excitations in time-dependent density functional theory Vahtras, Olav; Rinkevicius, Zilvinas The Journal of Chemical Physics, Vol. 126, Issue 11 https://doi.org/10.1063/1.2566733	journal	March 2007
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals Hay, P. Jeffrey; Wadt, Willard R. The Journal of Chemical Physics, Vol. 82, Issue 1, p. 299-310 https://doi.org/10.1063/1.448975	journal	January 1985
A b i n i t i o relativistic effective potentials with spin‐orbit operators. II. K through Kr Hurley, M. M.; Pacios, Luis Fernandez; Christiansen, P. A. The Journal of Chemical Physics, Vol. 84, Issue 12 https://doi.org/10.1063/1.450689	journal	June 1986
Ab initio relativistic effective potentials with spin‐orbit operators. I. Li through Ar Fernandez Pacios, Luis; Christiansen, P. A. The Journal of Chemical Physics, Vol. 82, Issue 6, p. 2664-2671 https://doi.org/10.1063/1.448263	journal	March 1985
Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data Figgen, Detlev; Rauhut, Guntram; Dolg, Michael Chemical Physics, Vol. 311, Issue 1-2 https://doi.org/10.1016/j.chemphys.2004.10.005	journal	April 2005
Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements Peterson, Kirk A.; Puzzarini, Cristina Theoretical Chemistry Accounts, Vol. 114, Issue 4-5 https://doi.org/10.1007/s00214-005-0681-9	journal	August 2005
Same but Different: Dipole-Stabilized Shape Resonances in CuF ^– and AgF ^– Jagau, Thomas-C.; Dao, Diep B.; Holtgrewe, Nicholas S. The Journal of Physical Chemistry Letters, Vol. 6, Issue 14 https://doi.org/10.1021/acs.jpclett.5b01174	journal	July 2015
Modeling Photoelectron Spectra of CuO, Cu ₂ O, and CuO ₂ Anions with Equation-of-Motion Coupled-Cluster Methods: An Adventure in Fock Space Orms, Natalie; Krylov, Anna I. The Journal of Physical Chemistry A, Vol. 122, Issue 14 https://doi.org/10.1021/acs.jpca.7b10620	journal	December 2017
The Cambridge Structural Database: a quarter of a million crystal structures and rising Allen, Frank H. Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3 https://doi.org/10.1107/S0108768102003890	journal	May 2002
New software for searching the Cambridge Structural Database and visualizing crystal structures Bruno, Ian J.; Cole, Jason C.; Edgington, Paul R. Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3 https://doi.org/10.1107/S0108768102003324	journal	May 2002

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Title: Singlet–triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory

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