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1a DOI: 10.19061/iochem-bd-6-44

No other publication derived

2a DOI: 10.19061/iochem-bd-6-45

No other publication derived

3_layer_IP DOI: 10.19061/iochem-bd-6-30

No other publication derived

3-layer_QMMM_input DOI: 10.19061/iochem-bd-6-24

No other publication derived

4a DOI: 10.19061/iochem-bd-6-50

No other publication derived

5a DOI: 10.19061/iochem-bd-6-49

No other publication derived

6a DOI: 10.19061/iochem-bd-6-47

No other publication derived

7a DOI: 10.19061/iochem-bd-6-63

No other publication derived

7a_ DOI: 10.19061/iochem-bd-6-62

No other publication derived

8a DOI: 10.19061/iochem-bd-6-59

No other publication derived

8a_ DOI: 10.19061/iochem-bd-6-58

No other publication derived

Alcohol_Oxidation DOI: 10.19061/iochem-bd-6-144

No other publication derived

Ammonia_Borane_Dehydrogenation DOI: 10.19061/iochem-bd-6-40

This dataset derived results are published in:

Manuscript title: Cobalt-Catalyzed Ammonia Borane Dehydrogenation: Mechanistic Insight and Isolation of a Cobalt Hydride-Amidoborane Complex

Journal: Organometallics

DOI: 10.1021/acs.organomet.0c00459

Anionic_SCO DOI: 10.19061/iochem-bd-6-152

No other publication derived

Article

No other publication derived

base_highT_benzannulations

Dataset for the calculations included the paper "Optimizing amine-mediated alkyne-allene isomerization to improve benzannulation cascades: synergy between theory and experiments" by authors Gabriel dos Passos Gomes, Alec E. Morrison, Gregory B. Dudley, and Igor V. Alabugin.

No other publication derived

Benchmark DFT calculations of 13C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z- S DOI: 10.19061/iochem-bd-6-74

The PBE0 functional in combination with a new highly economical triple zeta basis set 3z-S was applied for the benchmark calculations of 13C NMR chemical shifts in a series of 16 plant and marine antimalarial compounds providing a prospective use of the title basis set for the NMR calculations in a wide series of natural products.

This dataset derived results are published in:

Manuscript title: Benchmark DFT calculations of 13C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z- S

Journal: Int. J. Quantum Chem

beta_H_elimination_NHC_vs_CAAC DOI: 10.19061/iochem-bd-6-113

This dataset derived results are published in:

Manuscript title: The Janus face of high trans-effect carbenes in olefin metathesis: Gateway to both productivity and decomposition.

Journal: Chem. Sci.

DOI: 10.1039/D2SC00855F

Bimetallic_CO2_SBQT2021

No other publication derived

BMC DOI: 10.19061/iochem-bd-6-79

This dataset derived results are published in:

Manuscript title: Bimolecular Coupling in Olefin Metathesis: Correlating Structure and Decomposition for Leading and Emerging Ruthenium−Carbene Catalysts

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.1c04424

Bnd4_mechanism DOI: 10.19061/iochem-bd-6-92

No other publication derived

Catalytic_mechanism_and_endo-to-exo DOI: 10.19061/iochem-bd-6-67

This dataset derived results are published in:

Manuscript title: Catalytic mechanism and endo-to-exo selectivity reversion of an octalin-forming natural Diels–Alderase

Journal: Nature Catalysis

CBS-QB3_Monoterpenes

No other publication derived

CD-Scientific Report DOI: 10.19061/iochem-bd-6-124

No other publication derived

CeO2_-_C2H4_oxychlorination DOI: 10.19061/iochem-bd-6-5

This dataset derived results are published in:

Manuscript title: Mechanism of ethylene oxychlorination on ceria

Journal: ACS Catal.

DOI: 10.1021/acscatal.7b04431

Cerium,Praseodymium,Neodymium DOI: 10.19061/iochem-bd-6-19

This dataset derived results are published in:

Manuscript title: Chemical evidence of the stability of praseodymium(V) in gas-phase oxide nitrate complexes

Journal: Chem. Commun.

DOI: 10.1039/C9CC08006F

CF_Bond_Formation DOI: 10.19061/iochem-bd-6-135

No other publication derived

Chem__Eur__J_ DOI: 10.19061/iochem-bd-6-70

No other publication derived

Cl_effect_on_FUR_selectivity DOI: 10.19061/iochem-bd-6-129

No other publication derived

cleistantha-8,12-diene DOI: 10.19061/iochem-bd-6-75

Supplementary to "Deceptive Complexity in Formation of Cleistantha-8,12-diene"

This dataset derived results are published in:

Manuscript title: Deceptive Complexity in Formation of Cleistantha-8,12-diene

Journal: Org. Lett.

DOI: 10.1021/acs.orglett.2c00680

CO DOI: 10.19061/iochem-bd-6-55

No other publication derived

CO2 DOI: 10.19061/iochem-bd-6-52

No other publication derived

CO2 conversion to phenyl isocyanates by uranium(VI) bis(imido) complexes DOI: 10.19061/iochem-bd-6-21

This dataset derived results are published in:

Manuscript title: CO2 conversion to phenyl isocyanates by uranium(VI) bis(imido) complexes

Journal: Chem. Commun.

DOI: 10.1039/C9CC07411B

CO2-methanation-on-Ru_CeO2 DOI: 10.19061/iochem-bd-6-87

No other publication derived

CO2RR_using_imidazolium_modified_ZnSe_QDs DOI: 10.19061/iochem-bd-6-36

This dataset derived results are published in:

Manuscript title: Imidazolium-modification enhances photocatalytic CO2 reduction on ZnSe quantum dots

DOI: 10.1039/D1SC01310F

CO2@ZrO2___CO2@Ca-ZrO2 DOI: 10.19061/iochem-bd-6-77

No other publication derived

CO_Au_CeO2 DOI: 10.19061/iochem-bd-6-138

No other publication derived

cod DOI: 10.19061/iochem-bd-6-56

No other publication derived

COF-Co_hydroboration DOI: 10.19061/iochem-bd-6-142

No other publication derived

Co_terp_silanes DOI: 10.19061/iochem-bd-6-125

No other publication derived

CoVFeFe

No other publication derived

Cr_indenyl2 DOI: 10.19061/iochem-bd-6-90

No other publication derived

cubanes DOI: 10.19061/iochem-bd-6-153

No other publication derived

Cu-CO2 DOI: 10.19061/iochem-bd-6-136

No other publication derived

Cu_Mo2CTx DOI: 10.19061/iochem-bd-6-100

Accompanying DFT data by Vidal A., Díaz E. and Comas-Vives A., of the publication called 'Engineering the Cu0–Cu+–Mo2CTx (MXene) Interface to Drive the Rate of CO2 Hydrogenation to Methanol'. Included structures are: - Optimized geometries of minimums and transition states for CO2 and RWGS mechanism (Fig. 4) - Vidal A. - DFT calculations (adsorption tests, Bader, frequences and Models) of Catalyst Model System (Fig. 2 and Supplementary Fig. 36-38-39) - Díaz E.

No other publication derived

DA_Rh_carbenes DOI: 10.19061/iochem-bd-6-122

No other publication derived

datacor

No other publication derived

DataCor-Dimers

No other publication derived

Dataset – Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction DOI: 10.19061/iochem-bd-6-18

Dataset of calculations for the article "Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction", DOI 10.1002/smll.201902081, published in Small in May 2019.

This dataset derived results are published in:

Manuscript title: Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction

DOI: 10.1002/smll.201902081

Discerning Activity and Inactivity in Earth‐Abundant Molecular Oxygen Evolution Catalysts DOI: 10.19061/iochem-bd-6-38

This dataset derived results are published in:

Manuscript title: Discerning Activity and Inactivity in Earth‐Abundant Molecular Oxygen Evolution Catalysts

Journal: ChemCatChem

DOI: 10.1002/cctc.202000771

dithiols_project DOI: 10.19061/iochem-bd-6-131

This dataset derived results are published in:

Manuscript title: Tuning the local chemical environment of ZnSe quantum dots with dithiols towards photocatalytic CO2 reduction

Journal: Chemical Science Chem. Sci.

DOI: 10.1039/D2SC00890D

Divergent_Stereochemical_Outcomes

Supplementary for "Divergent stereochemical outcomes in the insertion of donor/donor carbenes into the C–H bonds of stereogenic centers"

No other publication derived

Drover_OA DOI: 10.19061/iochem-bd-6-85

No other publication derived

Drover_OA_Paper DOI: 10.19061/iochem-bd-6-110

This dataset derived results are published in:

Manuscript title: Lewis Acid-Promoted Oxidative Addition at a [Ni0(diphosphine)2] Complex: The Critical Role of a Secondary Coordination Sphere

Journal: Chem. Eur. J.

DOI: 10.1002/chem.202103121

EaOC_EeOC DOI: 10.19061/iochem-bd-6-16

This dataset derived results are published in:

Manuscript title: Mechanistic origin of the diverging selectivity patterns in catalyzed ethane and ethene oxychlorination

Journal: J. Catal.

Electro_CNRR DOI: 10.19061/iochem-bd-6-78

This dataset derived results are published in:

Manuscript title: A computational study of the electrochemical cyanide reduction for ambient ammonia production on a nickel cathode†

Journal: Catal. Sci. Technol.

DOI: 10.1039/D1CY00820J

Ethane_oxyhalogenation_on_FePO4 DOI: 10.19061/iochem-bd-6-11

This dataset derived results are published in:

Manuscript title: Halogen-Dependent Surface Confinement Governs Selective Alkane Functionalization to Olefins

Journal: Angew. Chem. Int. Ed.

EuOCl

No other publication derived

EuOCl_surfaces

No other publication derived

FeMes-agostic DOI: 10.19061/iochem-bd-6-132

No other publication derived

FePO4_HCl_adsorption

No other publication derived

FePO4_HX_oxidation

No other publication derived

Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction DOI: 10.19061/iochem-bd-6-80

This dataset derived results are published in:

Manuscript title: Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction

Journal: J. Catal.

DOI: 10.1016/j.jcat.2020.11.031

G1_other DOI: 10.19061/iochem-bd-6-123

No other publication derived

G1_triazoles DOI: 10.19061/iochem-bd-6-121

No other publication derived

G4_Monoterpenes

No other publication derived

graphene_clusters DOI: 10.19061/iochem-bd-6-141

No other publication derived

graphene_clusters_ DOI: 10.19061/iochem-bd-6-140

No other publication derived

H2O DOI: 10.19061/iochem-bd-6-51

No other publication derived

Hafnium_oxo_clusters DOI: 10.19061/iochem-bd-6-147

No other publication derived

H_Diffusion_in_nickel_oxy_hydroxide

This dataset derived results are published in:

Manuscript title: Hydrogen Transfer through Different Crystal Phases of Nickel Oxy/hydroxide

Journal: PCCP

DOI: 10.1039/C8CP01930D

hexaborides DOI: 10.19061/iochem-bd-6-146

No other publication derived

Higher-Order-2TT_Testset DOI: 10.19061/iochem-bd-6-119

This dataset derived results are published in:

Manuscript title: Improved First-Principles Model of Differential Mobility using Higher-Order Two-Temperature Theory

Journal: J. Am. Soc. Mass. Spectrom.

DOI: 10.1021/jasms.1c00354

Highly_Selective_Hydrogenation_of_Amides_Catalysed_by_a DOI: 10.19061/iochem-bd-6-17

This dataset derived results are published in:

Manuscript title: Highly selective hydrogenation of amides catalysed by a molybdenum pincer complex: scope and mechanism

Journal: Chem. Sci.

DOI: 10.1039/c9sc03453f

Homogeneous_Reforming_of_Aqueous_Ethylene_Glycol DOI: 10.19061/iochem-bd-6-66

This dataset derived results are published in:

Manuscript title: Homogeneous Reforming of Aqueous Ethylene Glycol to Glycolic Acid and Pure Hydrogen Catalyzed by Pincer‐Ruthenium Complexes Capable of Metal‐Ligand Cooperation

DOI: 10.1002/chem.202005450

ICIQ DOI: 10.19061/iochem-bd-6-6

No other publication derived

indole_cyclopeptide DOI: 10.19061/iochem-bd-6-72

No other publication derived

Indole_Onium_Ylides DOI: 10.19061/iochem-bd-6-73

No other publication derived

Influence_of_Cys_Concentration_on_Binding_Mode_of_CdSe_CdS_QDs DOI: 10.19061/iochem-bd-6-20

This dataset derived results are published in:

Manuscript title: Effect of chiral ligand concentration and binding mode on chiroptical activity of CdSe/CdS quantum dots

DOI: 10.1021/acsnano.9b07513

input_files_for_3_layer_IP DOI: 10.19061/iochem-bd-6-31

No other publication derived

iochem_mol_sub

No other publication derived

IP_files DOI: 10.19061/iochem-bd-6-29

No other publication derived

IP_input_ DOI: 10.19061/iochem-bd-6-28

No other publication derived

Iridium_polyhydride_complexes DOI: 10.19061/iochem-bd-6-69

This dataset derived results are published in:

Manuscript title: First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.0c02753

Ketoreduction_in_the_actACP_actKR_complex DOI: 10.19061/iochem-bd-6-101

This dataset derived results are published in:

Manuscript title: Path to Actinorhodin: Regio- and Stereoselective Ketone Reduction by a Type II Polyketide Ketoreductase Revealed in Atomistic Detail

DOI: 10.1021/jacsau.2c00086

Kinetics_DMS_clustering DOI: 10.19061/iochem-bd-6-154

No other publication derived

KNbO3_epitaxial DOI: 10.19061/iochem-bd-6-22

No other publication derived

Li4EPc DOI: 10.19061/iochem-bd-6-104

No other publication derived

Li4EPc_electride DOI: 10.19061/iochem-bd-6-105

No other publication derived

Li4EPc_ELECTRIDE

No other publication derived

Li_NMR DOI: 10.19061/iochem-bd-6-148

No other publication derived

LS DOI: 10.19061/iochem-bd-6-89

No other publication derived

M06-2X_Cations

No other publication derived

M06-2X_Monoterpenes

No other publication derived

M06-2X_Transition_States

No other publication derived

M06L_6-31G(d) DOI: 10.19061/iochem-bd-6-82

No other publication derived

ML_to_GVL_on_UiO66 DOI: 10.19061/iochem-bd-6-116

No other publication derived

Mo3S4_benchmark_2020 DOI: 10.19061/iochem-bd-6-34

No other publication derived

MoS2 DOI: 10.19061/iochem-bd-6-13

No other publication derived

NaHCO3 DOI: 10.19061/iochem-bd-6-54

No other publication derived

Na_mediated_cobaltallation

No other publication derived

Na_mediated_ferration DOI: 10.19061/iochem-bd-6-91

This dataset derived results are published in:

Manuscript title: Facilitating Ferration of Aromatic Substrates Through Intramolecular Sodium Mediation

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/ange.202104275

Nickel_Pyridine DOI: 10.19061/iochem-bd-6-112

This dataset derived results are published in:

Manuscript title: Inhibition of (dppf)nickel-catalysed Suzuki-Miyaura cross-coupling reactions by α-halo-N-heterocycles

Journal: Chemical Science Chem. Sci.

DOI: 10.1039/D1SC04582B

NiOOH DOI: 10.19061/iochem-bd-6-33

No other publication derived

Nitrite_reduction DOI: 10.19061/iochem-bd-6-97

This dataset derived results are published in:

Manuscript title: Secondary Coordination Sphere Influences the Formation of Fe(III)‑O or Fe(III)-OH in Nitrite Reduction: A Synthetic and Computational Study

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.2c00462

NNPP-DTC_Peters DOI: 10.19061/iochem-bd-6-127

No other publication derived

NOER DOI: 10.19061/iochem-bd-6-41

No other publication derived

Oxo-carbonate_aminolysis DOI: 10.19061/iochem-bd-6-133

No other publication derived

Panowamycin_A DOI: 10.19061/iochem-bd-6-115

No other publication derived

PhCO2Na DOI: 10.19061/iochem-bd-6-64

No other publication derived

(PhCO)2O DOI: 10.19061/iochem-bd-6-57

No other publication derived

pKa_of_dihydrogen_complexes DOI: 10.19061/iochem-bd-6-95

This dataset derived results are published in:

Manuscript title: How acid can become a dihydrogen complex in water? A DFT study

Journal: J. Organomet. Chem.

DOI: 10.1016/j.jorganchem.2021.121957

POM-RhCp_-UiO67 DOI: 10.19061/iochem-bd-6-128

No other publication derived

protonated_adenine_fragmentation DOI: 10.19061/iochem-bd-6-93

This dataset derived results are published in:

Manuscript title: UVPD spectroscopy of differential mobility-selected prototropic isomers of protonated adenine

Journal: PCCP

DOI: 10.1039/D1CP02688G

PtOx_ceria_PtOx_FS DOI: 10.19061/iochem-bd-6-145

No other publication derived

Pt-single-atom-POMs DOI: 10.19061/iochem-bd-6-76

No other publication derived

PtW6-HER DOI: 10.19061/iochem-bd-6-27

No other publication derived

PtW6-HER-data DOI: 10.19061/iochem-bd-6-26

No other publication derived

PubChemDFT DOI: 10.19061/iochem-bd-6-3

This is a live project. It uses spare computer time to compute, process, store, and publish open-access DFT results of molecules contained in the PubChem database. For each entry, we provide its optimized geometry, energies, charges, vibrational frequencies, cube files for electron density and electrostatic potential, etc ... Average rate is close to 1000 molecs/day. Started in April 2017, in July 2017 70000 molecules have been completed.

Our Twitter bot @MolecuBot, born July 2017, tweets each time a new molecule is completed and published.

Credits:

Joan González-Fabra / Workflows designer

Moisés Álvarez-Moreno / ioChem-BD architect

Martin Gumbau / System manager

Carles Bo / Coordination and some scripts

No other publication derived

Rational_Design_of_Co_Catalysts_for_the_Deaminative_Hydrogenat DOI: 10.19061/iochem-bd-6-14

This dataset derived results are published in:

Manuscript title: Rational selection of co-catalysts for the deaminative hydrogenation of amides

Journal: Chem. Sci.

DOI: 10.1039/c9sc03812d

RhAu_Rf_Cl_Exchange DOI: 10.19061/iochem-bd-6-35

No other publication derived

RhcodCO3H DOI: 10.19061/iochem-bd-6-43

No other publication derived

RhCp-IL DOI: 10.19061/iochem-bd-6-109

No other publication derived

Rh_lactonization_PTSB DOI: 10.19061/iochem-bd-6-151

No other publication derived

Rh_solvent DOI: 10.19061/iochem-bd-6-111

Supplementary for "Effects of Axial Solvent Coordination to Dirhodium Complexes on the Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study"

This dataset derived results are published in:

Manuscript title: Effects of Axial Solvent Coordination to Dirhodium Complexes on the Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study

Journal: Organometallics

DOI: 10.1021/acs.organomet.1c00574

Rh_Stay_or_Go DOI: 10.19061/iochem-bd-6-68

Supplementary to "Metal Bound or Free Ylides as Reaction Intermediates in Metal-Catalyzed [2,3]-Sigmatropic Rearrangements? It Depends"

This dataset derived results are published in:

Manuscript title: Metal Bound or Free Ylides as Reaction Intermediates in Metal-Catalyzed [2,3]-Sigmatropic Rearrangements? It Depends

Journal: ACS Catal.

DOI: 10.1021/acscatal.0c04768

RSSH_RSNO DOI: 10.19061/iochem-bd-6-130

No other publication derived

SCO_Fe_III_Benchmarking DOI: 10.19061/iochem-bd-6-108

No other publication derived

Semibullvalene_from_cycloheptatrienes

No other publication derived

Shape control in concave metal nanoparticles by etching DOI: 10.19061/iochem-bd-6-2

This dataset derived results are published in:

Manuscript title: Shape control in concave metal nanoparticles by etching

Journal: Nanoscale

DOI: 10.1039/c7nr03889e

Sodium_mediated_Ferration

No other publication derived

stereochem_Rh_carbenes DOI: 10.19061/iochem-bd-6-94

No other publication derived

Stereoselectivity_in_actKR_variants DOI: 10.19061/iochem-bd-6-12

This dataset derived results are published in:

Manuscript title: Unpicking the cause of stereoselectivity in actinorhodin ketoreductase variants with atomistic simulations

Journal: ACS Catal.

DOI: 10.1021/acscatal.8b04846

Stille_PdSn DOI: 10.19061/iochem-bd-6-102

No other publication derived

Strategic_Surrogate_ DOI: 10.19061/iochem-bd-6-134

No other publication derived

Substituted Ferrocenes DOI: 10.19061/iochem-bd-6-39

Supporting Information for paper "Benchmarking DFT Calculations of 1H and 13C Chemical Shifts in Monosubstituted Ferrocenes"

This dataset derived results are published in:

Manuscript title: Benchmarking DFT Calculations of 1H and 13C Chemical Shifts in Monosubstituted Ferrocenes

Journal: Int. J. Quantum Chem

DOI: 10.1002/qua.26456

Supramolecular Coronation of Platinum(II) Complexes by Macrocycles: Structure, Relativistic Density Functional Theory Calculations, and Biological Effects DOI: 10.19061/iochem-bd-6-98

This dataset derived results are published in:

Manuscript title: Supramolecular Coronation of Platinum(II) Complexes by Macrocycles: Structure, Relativistic Density Functional Theory Calculations, and Biological Effects

Journal: Inorg. Chem.

TB DOI: 10.19061/iochem-bd-6-150

No other publication derived

Test_iochembd

No other publication derived

The_Key_Role_of_the_Hemiaminal_Intermediate_in_the_Iron-Catalyzed Deaminative Hydrogenation of Amides DOI: 10.19061/iochem-bd-6-10

This dataset derived results are published in:

Manuscript title: The_Key_Role_of_the_Hemiaminal_Intermediate_in_the_Iron-Catalyzed Deaminative Hydrogenation of Amides

Journal: ACS Catal.

DOI: 10.1021/8B02184

Through_Bond_azabicyclononanes DOI: 10.19061/iochem-bd-6-120

This dataset derived results are published in:

Manuscript title: The Role of Through-Bond Stereoelectronic Effects in the Reactivity of 3-Azabicyclo[3.3.1]nonanes

Journal: J. Org. Chem.

DOI: 10.1021/acs.joc.1c02992

TS13a DOI: 10.19061/iochem-bd-6-65

No other publication derived

TS2a DOI: 10.19061/iochem-bd-6-53

No other publication derived

TS2f DOI: 10.19061/iochem-bd-6-42

No other publication derived

TS5a DOI: 10.19061/iochem-bd-6-48

No other publication derived

TS6a DOI: 10.19061/iochem-bd-6-46

No other publication derived

TS7a DOI: 10.19061/iochem-bd-6-61

No other publication derived

TS7b DOI: 10.19061/iochem-bd-6-60

No other publication derived

Universal Scaling Relationships for the Rational Design of Molecular Water Oxidation Catalysts with Near-Zero Overpotential DOI: 10.19061/iochem-bd-6-15

This dataset derived results are published in:

Manuscript title: Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential

Journal: Nat. Commun.

DOI: 10.1038/s41467-019-12994-w

ybtrensal DOI: 10.19061/iochem-bd-6-71

No other publication derived

zipped_input_3_layer_IP DOI: 10.19061/iochem-bd-6-32

No other publication derived

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