- Page 2: Computational Chemistry and Molecul
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- Page 40: Chapter 1Introduction1.1 A Definiti
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1.5 Computational Chemistry Methods
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1.8 Common Reference Books Availabl
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1.9 Computational Chemistry on the
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References 15References1. Gund P, B
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18 2 Symmetry and Point GroupsTable
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20 2 Symmetry and Point GroupsFig.
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22 2 Symmetry and Point GroupsFig.
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24 2 Symmetry and Point Groups⎡tr
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26 2 Symmetry and Point GroupsFig.
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28 2 Symmetry and Point GroupsTable
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30 2 Symmetry and Point Groupsd. Th
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32 2 Symmetry and Point GroupsFig.
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34 2 Symmetry and Point GroupsTable
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Chapter 3Quantum Mechanics: A Brief
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3.1 Introduction 39tion for electro
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3.2 The Schrödinger Equation 41set
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3.2 The Schrödinger Equation 43Fig
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3.4 Exercises 453.3 The Solution to
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3.4 Exercises 47Hence, the linear m
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3.4 Exercises 49c)λ = hc(6.626 ×1
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3.5 Exercises 51From Eqs. (3.34) an
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Chapter 4Hückel Molecular Orbital
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4.2 The Born-Oppenheimer Approximat
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4.3 Independent Particle Approximat
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4.6 The Variational Method and the
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4.7 The Expectation Energy and the
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4.11 The Solution to the Secular Ma
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4.12 Generalization 65Fig. 4.6 Hüc
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4.15 Charge Density 67Table 4.1 Ben
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4.16 The Hückel (4n + 2) Rule and
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4.17 The Delocalization Energy 71Ta
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4.18 Energy Levels and Spectrum 734
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4.19 Wave Functions 75ans =-1/2*5^(
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4.20 Bond Order 77Table 4.7 Cofacto
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4.21 The Free Valence Index 79Fig.
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4.23 The Prediction of Chemical Rea
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4.24 The HMO and Symmetry 83Fig. 4.
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4.25 Molecules Containing Heteroato
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4.26 The Extended Hückel Method 87
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4.27 Exercises 89Fig. 4.25 Bicyclic
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References 91ing carbon-carbon bond
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94 5 Hartree-Fock Theorytron Hamilt
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96 5 Hartree-Fock Theory5.3 Bosons
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98 5 Hartree-Fock TheoryThis allows
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100 5 Hartree-Fock TheorySimilarly,
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102 5 Hartree-Fock TheoryThe overal
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104 5 Hartree-Fock Theory5.8 The Se
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106 5 Hartree-Fock Theorycomputed b
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108 5 Hartree-Fock TheoryThe two-el
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110 5 Hartree-Fock Theory5.13 Steps
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112 5 Hartree-Fock Theory5.16 Exerc
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Chapter 6Basis Sets6.1 Introduction
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6.2 The Energy Calculation from the
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6.2 The Energy Calculation from the
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6.4 Gaussian Type Orbitals 121∫
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6.5 Differences Between STOs and GT
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6.8 A Comparison of STO-nG of Hydro
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6.9 Contracted Gaussian Type Orbita
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6.10 Double- and Triple-Zeta Basis
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6.11 Polarized Basis Sets 131lariza
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6.13 Basis Set Superposition Error
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6.14 Methods to Overcome BSSEs 1356
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6.17 Internet Resources for Generat
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Chapter 7Semiempirical Methods7.1 I
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7.6 The Parametric Method 3 Model 1
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7.9 The Hamiltonian in the Semiempi
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7.9 The Hamiltonian in the Semiempi
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7.9 The Hamiltonian in the Semiempi
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7.10 Comparisons of Semiempirical M
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7.10 Comparisons of Semiempirical M
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7.12 Exercises 1537.11 Software Use
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Chapter 8The Ab Initio Method8.1 In
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8.3 The Computation of the SD of th
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8.6 Many-Body Perturbation Theory 1
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8.7 The Möller-Plesset Perturbatio
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8.7 The Möller-Plesset Perturbatio
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8.8 The Coupled Cluster Method 1658
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8.8 The Coupled Cluster Method 167T
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8.10 Exercises 1693. Find the confo
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Chapter 9Density Functional Theory9
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9.5 The Functional 173called the Th
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9.6 The Hohenberg and Kohn Theorem
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9.6 The Hohenberg and Kohn Theorem
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9.7 The Kohn and Sham Method 179In
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9.9 Density Functionals 181The firs
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9.12 The Becke Exchange Energy Func
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9.14 The Perdew-Zunger LSD Correlat
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9.18 The Perdew 91 Correlation Ener
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9.20 DFT Methods 189t w (r)= 1 |∇
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9.22 The Performance of DFT 1915. C
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References 193of formation. Compare
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196 10 Reduced Density Matrix1-RDM
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198 10 Reduced Density Matrix10.3.1
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200 10 Reduced Density MatrixSubjec
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202 10 Reduced Density Matrixapproa
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Chapter 11Molecular Mechanics11.1 I
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11.3 The Morse Potential Model 207F
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11.5 The Comparison of the Morse Po
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11.7 Polyatomic Molecules 211Fig. 1
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11.13 Energy Due to Dipole-Dipole I
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11.17 The Exponential -6 Potential
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11.21 Commonly Available Force Fiel
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11.21 Commonly Available Force Fiel
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11.21 Commonly Available Force Fiel
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11.23 The Merits and Demerits of th
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11.26 Exercises 225Most current for
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References 227Fig. 11.7 Cyclopentad
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230 12 The Modeling of Molecules Th
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232 12 The Modeling of Molecules Th
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234 12 The Modeling of Molecules Th
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236 12 The Modeling of Molecules Th
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238 12 The Modeling of Molecules Th
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240 12 The Modeling of Molecules Th
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242 12 The Modeling of Molecules Th
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244 12 The Modeling of Molecules Th
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246 12 The Modeling of Molecules Th
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248 12 The Modeling of Molecules Th
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250 12 The Modeling of Molecules Th
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252 12 The Modeling of Molecules Th
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254 12 The Modeling of Molecules Th
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256 12 The Modeling of Molecules Th
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258 12 The Modeling of Molecules Th
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260 12 The Modeling of Molecules Th
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262 12 The Modeling of Molecules Th
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264 12 The Modeling of Molecules Th
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266 12 The Modeling of Molecules Th
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268 12 The Modeling of Molecules Th
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270 12 The Modeling of Molecules Th
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272 12 The Modeling of Molecules Th
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274 12 The Modeling of Molecules Th
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276 13 High Performance Computingpe
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278 13 High Performance ComputingFi
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280 13 High Performance Computingex
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282 13 High Performance ComputingSo
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284 13 High Performance Computing13
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286 13 High Performance Computingwo
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288 13 High Performance Computingtr
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290 13 High Performance ComputingTa
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292 13 High Performance Computingth
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294 13 High Performance Computingof
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Chapter 14Research in Computational
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14.4 Optimized Basis Sets for Lanth
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14.6 Protein Folding and Distribute
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14.7 Computational Drug Designing a
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14.10 Other Important Topics 30514.
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14.10 Other Important Topics 307An
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References 309Fig. 14.1 Use of a fr
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Chapter 15Basic Mathematics for Com
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15.2 Matrix Addition and Subtractio
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15.3 Matrix Multiplication 315Thus:
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15.5 The Matrix Inverse 317prime (A
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15.5 The Matrix Inverse 319B, the m
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15.6 Systems of Linear Equations 32
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15.6 Systems of Linear Equations 32
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15.6 Systems of Linear Equations 32
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15.7 The Least-Squares Method 327Ex
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15.7 The Least-Squares Method 329If
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15.7 The Least-Squares Method 331Us
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15.8 Eigenvalues and Eigenvectors 3
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15.8 Eigenvalues and Eigenvectors 3
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15.8 Eigenvalues and Eigenvectors 3
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15.8 Eigenvalues and Eigenvectors 3
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References 341of any partial differ
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344 A OperatorsA.3 Basic Properties
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346 A Operatorsassuming that the wa
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Appendix CUsing Microsoft Excel to
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C.3 Undermined Systems 351Thus, the
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C.4 Balancing as an Optimization Pr
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C.4 Balancing as an Optimization Pr
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Appendix DSimultaneous Spectrophoto
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D.2 The Absorption Spectrum 359was
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Appendix EBond Enthalpy of Hydrocar
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Appendix FGraphing Chemical Analysi
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F.2 Example: Beer’s Law Absorptio
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F.2 Example: Beer’s Law Absorptio
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F.4 Using the Regression Equation t
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F.4 Using the Regression Equation t
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F.4 Using the Regression Equation t
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376 G Titration Data PlottingFig. G
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378 G Titration Data PlottingFig. G
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380 G Titration Data PlottingFig. G
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382 G Titration Data PlottingFig. G
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384 H Curve Fitting in Chemistryhyd
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Appendix IThe Solvation of Potassiu
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Appendix JPartial Molal Volume of Z
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IndexAA2 enzyme 151Ab-initio potent
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Index 393Eigenfunctions 345Eigensta
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Index 395Molecular geometry 268Mole
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Index 397Symmetry operations 17TT-c