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DFT Computation of Relative Spin-State Energetics of Transition Metal Compounds
66/66 checkable references clean · checked 2026-07-23
Every reference with a DOI in the deposited reference list resolved to a known work in Crossref or DataCite at the dated check, and none carried a retraction, withdrawal, or removal notice.
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The 66 checked references that resolve
resolves10.1021/cr9500343
Open-Shell Organometallics as a Bridge between Werner-Type and Low-Valent Organometallic Complexes. The Effect of the Spin State on the Stability, Reactivity, and Structure
resolves10.1039/b200675h
Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges
resolves10.1016/S0010-8545(02)00283-7
Understanding the reactivity of transition metal complexes involving multiple spin states
resolves10.1007/s002140000133
Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches
resolves10.1002/jcc.10257
About the calculation of exchange coupling constants in polynuclear transition metal complexes
resolves10.1016/S0010-8545(02)00330-2
DFT calculations of molecular magnetic properties of coordination compounds
resolves10.1002/(SICI)1521-3773(19991203)38:23<3510::AID-ANIE3510>3.0.CO;2-#
On the “Rebound” Mechanism of Alkane Hydroxylation by Cytochrome P450: Electronic Structure of the Intermediate and the Electron Transfer Character in the Rebound Step
resolves10.1103/PhysRevB.46.6671
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
resolves10.1103/PhysRevB.59.7413
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
resolves10.1103/PhysRevA.38.3098
Density-functional exchange-energy approximation with correct asymptotic behavior
resolves10.1103/PhysRevB.33.8822
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
resolves10.1103/PhysRevB.37.785
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
resolves10.1021/ja004236e
Singlet−Triplet Splittings and Barriers to Wolff Rearrangement for Carbonyl Carbenes
resolves10.1002/(SICI)1099-1395(199710)10:10<755::AID-POC935>3.0.CO;2-P
Density functional calculations of the influence of substitution on singlet–triplet gaps in carbenes and vinylidenes
resolves10.1103/PhysRevB.67.115417
Adsorption energy and spin state of first-row transition metals adsorbed on MgO(100)
resolves10.1021/j150665a004
Theoretical aspects of the photochemistry of organometallics. 3. Potential energy curves for the photodissociation of pentacarbonyliron (Fe(CO)5)
resolves10.1063/1.467142
Binding energies, molecular structures, and vibrational frequencies of transition metal carbonyls using density functional theory with gradient corrections
resolves10.1021/jp964090z
A Theoretical Study of the Reaction H<sub>2</sub> + Fe(CO)<sub>4</sub> ⇌ H<sub>2</sub>Fe(CO)<sub>4</sub>
resolves10.1021/ja981197m
The First Carbonyl Bond Dissociation Energies of M(CO)<sub>5</sub>and M(CO)<sub>4</sub>(C<sub>2</sub>H<sub>2</sub>) (M = Fe, Ru, and Os): The Role of the Acetylene Ligand from a Density Functional Perspective
resolves10.1002/(SICI)1097-461X(1999)75:4/5<863::AID-QUA51>3.0.CO;2-T
Density functional study of small molecules and transition-metal carbonyls using revised PBE functionals
resolves10.1039/b211871h
Modelling spin-forbidden reactions: recombination of carbon monoxide with iron tetracarbonyl
resolves10.1063/1.1415079
Prediction of transition state barriers and enthalpies of reaction by a new hybrid density-functional approximation
resolves10.1007/s00214-001-0300-3
Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
resolves10.1063/1.1493179
Assertion and validation of the performance of the B3LYP⋆ functional for the first transition metal row and the G2 test set
resolves10.1021/ja984385l
Mechanistic Aspects of Ethylene Polymerization by Iron(II)−Bisimine Pyridine Catalysts: A Combined Density Functional Theory and Molecular Mechanics Study
resolves10.1021/om010126k
Theoretical Study on Bis(imino)pyridyl−Fe(II) Olefin Poly- and Oligomerization Catalysts. Dominance of Different Spin States in Propagation and β-Hydride Transfer Pathways
resolves10.1021/om990392m
Cobalt(II) Imino Pyridine Assisted Ethylene Polymerization: A Quantum-Mechanical/Molecular-Mechanical Density Functional Theory Investigation
resolves10.1016/S1367-5931(02)00023-6
High-level ab initio calculations on the energetics of low-lying spin states of biologically relevant transition metal complexes: a first progress report
resolves10.1002/qua.10043
Structure and spin‐state energetics of an iron porphyrin model: An assessment of theoretical methods
resolves10.1021/ic000954q
Free Energy of Spin-Crossover Complexes Calculated with Density Functional Methods
resolves10.1021/ic025891l
Theoretical Study of the Fe(phen)<sub>2</sub>(NCS)<sub>2</sub> Spin-Crossover Complex with Reparametrized Density Functionals
resolves10.1021/ic990676z
(Tetrakis(2-pyridylmethyl)ethylenediamine)iron(II) Perchlorate. Study of Density Functional Methods
resolves10.1002/qua.1058
Electronic and magnetic properties of (tetrakis(2‐pyridylmethyl)‐ ethylenediamine)iron(II) perchlorate. A comparison of different computational methods
resolves10.1002/1521-3765(20020916)8:18<4299::AID-CHEM4299>3.0.CO;2-B
Chromium–Salen-Mediated Alkene Epoxidation: A Theoretical and Experimental Study Indicates the Importance of Spin-Surface Crossing and the Presence of a Discrete Intermediate
resolves10.1021/ja9809915
Timing Is Critical: Effect of Spin Changes on the Diastereoselectivity in Mn(salen)-Catalyzed Epoxidation
resolves10.1021/ic0012221
(Salen)Mn(III)-Catalyzed Epoxidation Reaction as a Multichannel Process with Different Spin States. Electronic Tuning of Asymmetric Catalysis: A Theoretical Study
resolves10.1021/ic026094q
Structure, Stability, and Electronic and NMR Properties of Various Oxo- and Nitrido-Derivatives of [L(Salen)Mn(III)]<sup>+</sup>, Where L = None and Imidazole. A Density Functional Study
resolves10.1021/jp034194r
Transition Metal Mediated Epoxidation as Test Case for the Performance of Different Density Functionals: A Computational Study
resolves10.1021/jp027212y
Theoretical Investigation of the Low-Energy States of CpMoCl(PMe<sub>3</sub>)<sub>2</sub> and Their Role in the Spin-Forbidden Addition of N<sub>2</sub> and CO
resolves10.1021/ic0108437
Can Semiempirical Quantum Mechanics Be Used To Predict the Spin State of Transition Metal Complexes? An Application of <i>De Novo</i> Prediction
resolves10.1021/jp014121c
Spectroscopic Calibration of Modern Density Functional Methods Using [CuCl<sub>4</sub>]<sup>2-</sup>
resolves10.1063/1.1477926
Varying the fraction of orbital exchange in density functional theory: Influence on nuclear magnetic resonance shielding constants
resolves10.1021/ja952338c
Comparison of the C−H Activation of Methane by M(C<sub>5</sub>H<sub>5</sub>)(CO) for M = Cobalt, Rhodium, and Iridium
resolves10.1021/ja049346q
Do Spin State Changes Matter in Organometallic Chemistry? A Computational Study
resolves10.1080/0026897031000109356
The CASPT2 method in inorganic electronic spectroscopy: from ionic transition metal to covalent actinide complexes*
resolves10.1021/om010525f
Computational Investigation of Ethylene Insertion into the Metal−Methyl Bond of First-Row Transition Metal(III) Species
resolves10.1021/ic0257930
Six-Coordinate Co<sup>2+</sup> with H<sub>2</sub>O and NH<sub>3</sub> Ligands: Which Spin State Is More Stable?
resolves10.1103/PhysRevB.67.035403
Density-functional study of the structure and stability of ZnO surfaces
resolves10.1063/1.1468640
Improving “difficult” reaction barriers with self-interaction corrected density functional theory
resolves10.1080/00268970110083564
Density functional theory: coverage of dynamic and non-dynamic electron correlation effects
resolves10.1080/00268970110111788
Electron correlation and the self-interaction error of density functional theory
The 7 references without a DOI — listed, not checked
no DOI — not checkedHarvey JN (2001) In: Cundari TR (ed) Computational organometallic chemistry. Marcel Dekker, New York
no DOI — not checkedJensen F (1999) Introduction to computational chemistry. Wiley, Chichester, UK
no DOI — not checkedSiegbahn PEM (1996) In: Prigogine I, Rice SA (eds) Advances in chemical physics, Vol XCIII, Wiley, New York, p 333
no DOI — not checkedHarvey JN (unpublished work)
no DOI — not checkedLee TJ, Taylor PR (1989) Int J Quantum Chem, Quantum Chem Symp 23:199
no DOI — not checkedGagliardi L, Ziegler, Neville S, Garner, Green, Harvey, Eisenstein, Bursten, Kaltsoyannis, Macgregor, Perutz (2003) Faraday Discuss 124:145
no DOI — not checkedZiegler T (2003) Faraday Discuss 124:287
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