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Title: How Sugars Pucker: Electronic Structure Calculations Map the Kinetic Landscape of Five Biologically Paramount Monosaccharides and Their Implications for Enzymatic Catalysis

Authors:
 [1];  [2];  [3]
+ Show Author Affiliations
  1. Department of Chemical and Biological Engineering, Northwestern University, Evanston, Illinois 60208, United States, National Bioenergy Center, National Renewable Energy Laboratory, Golden, Colorado 80401, United States
  2. Department of Chemical and Biological Engineering, Northwestern University, Evanston, Illinois 60208, United States
  3. National Bioenergy Center, National Renewable Energy Laboratory, Golden, Colorado 80401, United States
Publication Date:
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Bioenergy Technologies Office (BETO)
OSTI Identifier:
1375529
Grant/Contract Number:  
EE0003044
Resource Type:
Published Article
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Name: Journal of the American Chemical Society Journal Volume: 136 Journal Issue: 3; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

Citation Formats

Mayes, Heather B., Broadbelt, Linda J., and Beckham, Gregg T. How Sugars Pucker: Electronic Structure Calculations Map the Kinetic Landscape of Five Biologically Paramount Monosaccharides and Their Implications for Enzymatic Catalysis. United States: N. p., 2013. Web. doi:10.1021/ja410264d.
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Mayes, Heather B., Broadbelt, Linda J., & Beckham, Gregg T. How Sugars Pucker: Electronic Structure Calculations Map the Kinetic Landscape of Five Biologically Paramount Monosaccharides and Their Implications for Enzymatic Catalysis. United States. https://doi.org/10.1021/ja410264d
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Mayes, Heather B., Broadbelt, Linda J., and Beckham, Gregg T. Tue . "How Sugars Pucker: Electronic Structure Calculations Map the Kinetic Landscape of Five Biologically Paramount Monosaccharides and Their Implications for Enzymatic Catalysis". United States. https://doi.org/10.1021/ja410264d.
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@article{osti_1375529,
title = {How Sugars Pucker: Electronic Structure Calculations Map the Kinetic Landscape of Five Biologically Paramount Monosaccharides and Their Implications for Enzymatic Catalysis},
author = {Mayes, Heather B. and Broadbelt, Linda J. and Beckham, Gregg T.},
abstractNote = {},
doi = {10.1021/ja410264d},
journal = {Journal of the American Chemical Society},
number = 3,
volume = 136,
place = {United States},
year = {Tue Dec 24 00:00:00 EST 2013},
month = {Tue Dec 24 00:00:00 EST 2013}
}
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Works referenced in this record:

The Conformational Free Energy Landscape of β- d -Glucopyranose. Implications for Substrate Preactivation in β-Glucoside Hydrolases
journal, September 2007

  • Biarnés, Xevi; Ardèvol, Albert; Planas, Antoni
  • Journal of the American Chemical Society, Vol. 129, Issue 35
  • DOI: 10.1021/ja068411o

Glycosidase mechanisms
journal, October 2000

The Conformational Free-Energy Landscape of β- d -Mannopyranose: Evidence for a 1 S 5 → B 2,5 → O S 2 Catalytic Itinerary in β-Mannosidases
journal, November 2010

  • Ardèvol, Albert; Biarnés, Xevi; Planas, Antoni
  • Journal of the American Chemical Society, Vol. 132, Issue 45
  • DOI: 10.1021/ja105520h

Quadratic configuration interaction. A general technique for determining electron correlation energies
journal, November 1987

  • Pople, John A.; Head‐Gordon, Martin; Raghavachari, Krishnan
  • The Journal of Chemical Physics, Vol. 87, Issue 10
  • DOI: 10.1063/1.453520

Hemicelluloses
journal, June 2010

Enzyme–Substrate Complex Structures of a GH39 β-Xylosidase from Geobacillus stearothermophilus
journal, November 2005

  • Czjzek, Mirjam; David, Alon Ben; Bravman, Tsafrir
  • Journal of Molecular Biology, Vol. 353, Issue 4
  • DOI: 10.1016/j.jmb.2005.09.003

How Accurate Are DFT Treatments of Organic Energies?
journal, May 2007

  • Wodrich, Matthew D.; Corminboeuf, Clémence; Schreiner, Peter R.
  • Organic Letters, Vol. 9, Issue 10
  • DOI: 10.1021/ol070354w

Nomenclature of carbohydrates (IUPAC Recommendations 1996)
journal, January 1996

Crystal Structure of a Catalytic Site Mutant of β-Amylase from Bacillus cereus var. mycoides Cocrystallized with Maltopentaose
journal, May 2003

  • Miyake, Hideo; Kurisu, Genji; Kusunoki, Masami
  • Biochemistry, Vol. 42, Issue 19
  • DOI: 10.1021/bi020712x

Obtaining reaction coordinates by likelihood maximization
journal, August 2006

  • Peters, Baron; Trout, Bernhardt L.
  • The Journal of Chemical Physics, Vol. 125, Issue 5
  • DOI: 10.1063/1.2234477

α-1- C -Butyl-1,4-dideoxy-1,4-imino- l -arabinitol as a Second-Generation Iminosugar-Based Oral α-Glucosidase Inhibitor for Improving Postprandial Hyperglycemia
journal, November 2012

  • Kato, Atsushi; Hayashi, Erina; Miyauchi, Saori
  • Journal of Medicinal Chemistry, Vol. 55, Issue 23
  • DOI: 10.1021/jm301304e

T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark
journal, October 2002

Barriers to Forced Transitions in Polysaccharides
journal, November 2000

  • O'Donoghu, Patrick; Luthey-Schulten, Zaida Ann
  • The Journal of Physical Chemistry B, Vol. 104, Issue 44
  • DOI: 10.1021/jp002478v

Chitin and chitosan: Properties and applications
journal, July 2006

Exploration of conformational flexibility and hydrogen bonding of xylosides in different solvents, as a model system for enzyme active site interactions
journal, January 2013

  • Rönnols, Jerk; Manner, Sophie; Siegbahn, Anna
  • Organic & Biomolecular Chemistry, Vol. 11, Issue 33
  • DOI: 10.1039/c3ob40991k

Assigning kinetic 3D-signatures to glycocodes
journal, January 2012

  • Sattelle, Benedict M.; Almond, Andrew
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 16
  • DOI: 10.1039/c2cp40071e

Free Energies from Adaptive Reaction Coordinate Forces (FEARCF): an application to ring puckering
journal, April 2009

Ring Puckering: A Metric for Evaluating the Accuracy of AM1, PM3, PM3CARB-1, and SCC-DFTB Carbohydrate QM/MM Simulations
journal, December 2010

  • Barnett, Christopher B.; Naidoo, Kevin J.
  • The Journal of Physical Chemistry B, Vol. 114, Issue 51
  • DOI: 10.1021/jp107620h

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980

  • Krishnan, R.; Binkley, J. S.; Seeger, R.
  • The Journal of Chemical Physics, Vol. 72, Issue 1
  • DOI: 10.1063/1.438955

A Road Map for the Calculation of Molecular Binding Energies
journal, October 2000

  • Dunning, Thom H.
  • The Journal of Physical Chemistry A, Vol. 104, Issue 40
  • DOI: 10.1021/jp001507z

Accurate reaction paths using a Hessian based predictor–corrector integrator
journal, June 2004

  • Hratchian, Hrant P.; Schlegel, H. Bernhard
  • The Journal of Chemical Physics, Vol. 120, Issue 21
  • DOI: 10.1063/1.1724823

The Reaction Coordinate of a Bacterial GH47 α-Mannosidase: A Combined Quantum Mechanical and Structural Approach
journal, September 2012

  • Thompson, Andrew J.; Dabin, Jerome; Iglesias-Fernández, Javier
  • Angewandte Chemie International Edition, Vol. 51, Issue 44
  • DOI: 10.1002/anie.201205338

Nothing in Glycobiology Makes Sense, except in the Light of Evolution
journal, September 2006

Free Energy Landscapes of Iduronic Acid and Related Monosaccharides
journal, September 2010

  • Sattelle, Benedict M.; Hansen, Steen U.; Gardiner, John
  • Journal of the American Chemical Society, Vol. 132, Issue 38
  • DOI: 10.1021/ja1054143

Fifth order Moeller-Plesset perturbation theory: comparison of existing correlation methods and implementation of new methods correct to fifth order
journal, July 1990

  • Raghavachari, Krishnan.; Pople, John A.; Replogle, Eric S.
  • The Journal of Physical Chemistry, Vol. 94, Issue 14
  • DOI: 10.1021/j100377a033

The Carbohydrate-Active EnZymes database (CAZy): an expert resource for Glycogenomics
journal, January 2009

  • Cantarel, B. L.; Coutinho, P. M.; Rancurel, C.
  • Nucleic Acids Research, Vol. 37, Issue Database
  • DOI: 10.1093/nar/gkn663

CHARMM: The biomolecular simulation program
journal, July 2009

  • Brooks, B. R.; Brooks, C. L.; Mackerell, A. D.
  • Journal of Computational Chemistry, Vol. 30, Issue 10
  • DOI: 10.1002/jcc.21287

Concerted Reactions and Mechanism of Glucose Pyrolysis and Implications for Cellulose Kinetics
journal, November 2012

  • Seshadri, Vikram; Westmoreland, Phillip R.
  • The Journal of Physical Chemistry A, Vol. 116, Issue 49
  • DOI: 10.1021/jp3085099

Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements
journal, October 1982

  • Francl, Michelle M.; Pietro, William J.; Hehre, Warren J.
  • The Journal of Chemical Physics, Vol. 77, Issue 7, p. 3654-3665
  • DOI: 10.1063/1.444267

Puckering Coordinates of Monocyclic Rings by Triangular Decomposition
journal, March 2007

  • Hill, Anthony D.; Reilly, Peter J.
  • Journal of Chemical Information and Modeling, Vol. 47, Issue 3
  • DOI: 10.1021/ci600492e

Characterization of the human lysosomal α-glucosidase gene
journal, December 1990

  • Hoefsloot, L. H.; Hoogeveen-Westerveld, M.; Reuser, A. J. J.
  • Biochemical Journal, Vol. 272, Issue 2
  • DOI: 10.1042/bj2720493

Conformational Pathways of Saturated Six-Membered Rings. A Static and Dynamical Density Functional Study
journal, September 2005

  • Ionescu, Andrei R.; Bérces, Attila; Zgierski, Marek Z.
  • The Journal of Physical Chemistry A, Vol. 109, Issue 36
  • DOI: 10.1021/jp052197t

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
journal, January 2006

  • Zhao, Yan; Schultz, Nathan E.; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 2, Issue 2
  • DOI: 10.1021/ct0502763

Structural insights into the catalytic mechanism of a family 18 exo-chitinase
journal, July 2001

  • van Aalten, D. M. F.; Komander, D.; Synstad, B.
  • Proceedings of the National Academy of Sciences, Vol. 98, Issue 16
  • DOI: 10.1073/pnas.151103798

Stereochemistry and the Mechanism of Enzymatic Reactions
journal, November 1953

The dielectric constant of a folded protein
journal, November 1986

The 1-D hindered rotor approximation
journal, July 2007

  • Pfaendtner, Jim; Yu, Xinrui; Broadbelt, Linda J.
  • Theoretical Chemistry Accounts, Vol. 118, Issue 5-6
  • DOI: 10.1007/s00214-007-0376-5

Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree–Fock basis sets
journal, January 2001

  • Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan
  • The Journal of Chemical Physics, Vol. 114, Issue 1
  • DOI: 10.1063/1.1321305

Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
journal, April 1990

  • Breneman, Curt M.; Wiberg, Kenneth B.
  • Journal of Computational Chemistry, Vol. 11, Issue 3
  • DOI: 10.1002/jcc.540110311

Quantitative description of six-membered ring conformations following the IUPAC conformational nomenclature
journal, January 2001

Structure and Function of the Primary Cell Walls of Plants
journal, June 1984

Glycomics Hits the Big Time
journal, November 2010

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Natural population analysis
journal, July 1985

  • Reed, Alan E.; Weinstock, Robert B.; Weinhold, Frank
  • The Journal of Chemical Physics, Vol. 83, Issue 2
  • DOI: 10.1063/1.449486

Molecular potential-energy surfaces for chemical reaction dynamics
journal, December 2002

  • Collins, Michael A.
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 108, Issue 6
  • DOI: 10.1007/s00214-002-0383-5

Is N-acetyl-d-glucosamine a rigid 4C1 chair?
journal, August 2011

The influence of polarization functions on molecular orbital hydrogenation energies
journal, January 1973

  • Hariharan, P. C.; Pople, J. A.
  • Theoretica Chimica Acta, Vol. 28, Issue 3
  • DOI: 10.1007/BF00533485

Glycosyltransferases, glycoside hydrolases: surprise, surprise!
journal, October 2008

  • Henrissat, Bernard; Sulzenbacher, Gerlind; Bourne, Yves
  • Current Opinion in Structural Biology, Vol. 18, Issue 5
  • DOI: 10.1016/j.sbi.2008.09.003

Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method
journal, October 2004

  • Hratchian, H. P.; Schlegel, H. B.
  • Journal of Chemical Theory and Computation, Vol. 1, Issue 1
  • DOI: 10.1021/ct0499783

A cartography of the van der Waals territories
journal, January 2013

Conformational Flexibility of Soluble Cellulose Oligomers: Chain Length and Temperature Dependence
journal, October 2009

  • Shen, Tongye; Langan, Paul; French, Alfred D.
  • Journal of the American Chemical Society, Vol. 131, Issue 41
  • DOI: 10.1021/ja9034158

On the conformation of the hen egg-white lysozyme molecule
journal, April 1967

  • Blake, C. C. F.; Mair, G. A.; North, A. C. T.
  • Proceedings of the Royal Society of London. Series B. Biological Sciences, Vol. 167, Issue 1009, p. 365-377
  • DOI: 10.1098/rspb.1967.0034

General definition of ring puckering coordinates
journal, March 1975

  • Cremer, D.; Pople, J. A.
  • Journal of the American Chemical Society, Vol. 97, Issue 6
  • DOI: 10.1021/ja00839a011

The Cellvibrio japonicus Mannanase Cj Man26C Displays a Unique exo -Mode of Action That Is Conferred by Subtle Changes to the Distal Region of the Active Site
journal, September 2008

  • Cartmell, Alan; Topakas, Evangelos; Ducros, Valérie M-A.
  • Journal of Biological Chemistry, Vol. 283, Issue 49
  • DOI: 10.1074/jbc.M804053200

The Importance of Chitin in the Marine Environment
journal, May 2011

  • Souza, Claudiana P.; Almeida, Bianca C.; Colwell, Rita R.
  • Marine Biotechnology, Vol. 13, Issue 5
  • DOI: 10.1007/s10126-011-9388-1

Molecular Details from Computational Reaction Dynamics for the Cellobiohydrolase I Glycosylation Reaction
journal, December 2011

  • Barnett, Christopher B.; Wilkinson, Karl A.; Naidoo, Kevin J.
  • Journal of the American Chemical Society, Vol. 133, Issue 48
  • DOI: 10.1021/ja206842j

The Structure of an Inverting GH43 β-Xylosidase from Geobacillus stearothermophilus with its Substrate Reveals the Role of the Three Catalytic Residues
journal, May 2006

  • Brüx, Christian; Ben-David, Alon; Shallom-Shezifi, Dalia
  • Journal of Molecular Biology, Vol. 359, Issue 1, p. 97-109
  • DOI: 10.1016/j.jmb.2006.03.005

Crystal Structure of Hyaluronidase, a Major Allergen of Bee Venom
journal, October 2000

Catalytic mechanism of enzymic glycosyl transfer
journal, November 1990

Gaussian-4 theory
journal, February 2007

  • Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan
  • The Journal of Chemical Physics, Vol. 126, Issue 8
  • DOI: 10.1063/1.2436888

The Chemistry–Glycobiology Frontier
journal, October 2012

  • Imperiali, Barbara
  • Journal of the American Chemical Society, Vol. 134, Issue 43
  • DOI: 10.1021/ja309542q

Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities
journal, January 2008

  • Jiménez-Hoyos, Carlos A.; Janesko, Benjamin G.; Scuseria, Gustavo E.
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 44
  • DOI: 10.1039/b810877c

G2 and DFT Rigorous Description of the Inversion Process of Oxane and Thiane used as Simple Ring Systems to Model Sugar Components
journal, July 2003

  • Fernández-Alonso, María del Carmen; Asensio, Juan Luis; Cañada, Francisco J.
  • ChemPhysChem, Vol. 4, Issue 7
  • DOI: 10.1002/cphc.200200547

Enzymatic cleavage of glycosides: How does it happen?
journal, January 1995

Turn the Molecule This Way for a Faster Reaction
journal, October 2013

Conformational structure, energy, and inversion rates of cyclohexane and some related oxanes
journal, December 1970

  • Strauss, Herbert L.; Pickett, Herbert M.
  • Journal of the American Chemical Society, Vol. 92, Issue 25
  • DOI: 10.1021/ja00728a009

High-Temperature Behavior of Cellulose I
journal, March 2011

  • Matthews, James F.; Bergenstråhle, Malin; Beckham, Gregg T.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 10
  • DOI: 10.1021/jp1106839

Specific Chemical Reactivities of Spatially Separated 3-Aminophenol Conformers with Cold Ca + Ions
journal, October 2013

  • Chang, Yuan-Pin; Długołęcki, Karol; Küpper, Jochen
  • Science, Vol. 342, Issue 6154
  • DOI: 10.1126/science.1242271

Pyranose Ring Transition State Is Derived from Cellobiohydrolase I Induced Conformational Stability and Glycosidic Bond Polarization
journal, September 2010

  • Barnett, Christopher B.; Wilkinson, Karl A.; Naidoo, Kevin J.
  • Journal of the American Chemical Society, Vol. 132, Issue 37
  • DOI: 10.1021/ja103766w

Conformational Analyses of the Reaction Coordinate of Glycosidases
journal, August 2011

  • Davies, Gideon J.; Planas, Antoni; Rovira, Carme
  • Accounts of Chemical Research, Vol. 45, Issue 2
  • DOI: 10.1021/ar2001765

Glycosyltransferases: Structures, Functions, and Mechanisms
journal, June 2008

Dependence of Pyranose Ring Puckering on Anomeric Configuration: Methyl Idopyranosides
journal, May 2012

  • Sattelle, Benedict M.; Bose-Basu, Bidisha; Tessier, Matthew
  • The Journal of Physical Chemistry B, Vol. 116, Issue 22
  • DOI: 10.1021/jp303183y

Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
journal, April 1984

  • Frisch, Michael J.; Pople, John A.; Binkley, J. Stephen
  • The Journal of Chemical Physics, Vol. 80, Issue 7
  • DOI: 10.1063/1.447079

Mechanistic insights into glycosidase chemistry
journal, October 2008

The substrate/product-binding modes of a novel GH120 β-xylosidase (XylC) from Thermoanaerobacterium saccharolyticum JW/SL-YS485
journal, November 2012

  • Huang, Chun-Hsiang; Sun, Yu; Ko, Tzu-Ping
  • Biochemical Journal, Vol. 448, Issue 3
  • DOI: 10.1042/BJ20121359

Analysis of the Reaction Coordinate of α- l -Fucosidases: A Combined Structural and Quantum Mechanical Approach
journal, February 2010

  • Lammerts van Bueren, Alicia; Fayers-Kerr, Jennifer; Luo, Bo
  • Journal of the American Chemical Society, Vol. 132, Issue 6
  • DOI: 10.1021/ja908908q

Extensions to the likelihood maximization approach for finding reaction coordinates
journal, July 2007

  • Peters, Baron; Beckham, Gregg T.; Trout, Bernhardt L.
  • The Journal of Chemical Physics, Vol. 127, Issue 3
  • DOI: 10.1063/1.2748396

On the reactivity and selectivity of donor glycosides in glycochemistry and glycobiology: trapped covalent intermediates
journal, January 2013

  • Walvoort, Marthe T. C.; van der Marel, Gijsbert A.; Overkleeft, Herman S.
  • Chem. Sci., Vol. 4, Issue 3
  • DOI: 10.1039/C2SC21610H

On the calculation of puckering free energy surfaces
journal, June 2009

  • Sega, M.; Autieri, E.; Pederiva, F.
  • The Journal of Chemical Physics, Vol. 130, Issue 22
  • DOI: 10.1063/1.3147642

Evaluation of Density Functionals and Basis Sets for Carbohydrates
journal, March 2009

  • Csonka, Gábor I.; French, Alfred D.; Johnson, Glenn P.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 4
  • DOI: 10.1021/ct8004479

Direct Experimental Evidence for the High Chemical Reactivity of α‐ and β‐Xylopyranosides Adopting a 2,5 B Conformation in Glycosyl Transfer
journal, May 2011

  • Amorim, Luis; Marcelo, Filipa; Rousseau, Cyril
  • Chemistry – A European Journal, Vol. 17, Issue 26
  • DOI: 10.1002/chem.201003251

Rules for conformation nomenclature for five- and six-membered rings in monosaccharides and their derivatives
journal, January 1973

  • Schwarz, J. C. P.
  • Journal of the Chemical Society, Chemical Communications, Issue 14
  • DOI: 10.1039/c39730000505

Design of chemical glycosyl donors: does changing ring conformation influence selectivity/reactivity?
journal, January 2013

  • Satoh, Hiroko; Manabe, Shino
  • Chemical Society Reviews, Vol. 42, Issue 10
  • DOI: 10.1039/c3cs35457a

Puckering free energy of pyranoses: A NMR and metadynamics-umbrella sampling investigation
journal, September 2010

  • Autieri, E.; Sega, M.; Pederiva, F.
  • The Journal of Chemical Physics, Vol. 133, Issue 9
  • DOI: 10.1063/1.3476466

Multidimensional free energy volumes offer unique insights into reaction mechanisms, molecular conformation and association
journal, January 2012

  • Naidoo, Kevin J.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 25
  • DOI: 10.1039/c2cp23802k

Molecular geometry. VII. Modes of interconversion in the medium rings
journal, December 1967

  • Hendrickson, James B.
  • Journal of the American Chemical Society, Vol. 89, Issue 26
  • DOI: 10.1021/ja01002a038

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
journal, March 1972

  • Hehre, W. J.; Ditchfield, R.; Pople, J. A.
  • The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261
  • DOI: 10.1063/1.1677527
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