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Text Discussion (p.16): ONIOM Regions

Text Discussion, (p.20): Explicit Water Molecules

Text Discussion, (p.50): Formaldehyde HOMO

Text Discussion, (p.50): Formaldehyde LUMO

Text Discussion, (p.50): WebMO MO Display

Text Discussion, (p.51): GaussView Atomic Charge Display

Example 2.2, (p.53): Dipole Moment Vectors: Formaldehyde and Acetone

Exercise 2.3, (p.53): Dipole Moment Vector: RR Form of 1,2-Dichloro-1,2-Difluoroethane

Exercise 2.3, (p.53): Stereoisomers of 1,2-Dichloro-1,2-Difluoroethane

Text Discussion, (p.54): Closed vs. Open Shell Orbital Occupancies

Exercise 2.5, (p.68): Singly-Occupied MOs in 5 Substituted Ethene Radicals

Advanced Exercise 2.9, (p.75): Electrostatic Potential-Mapped Isodensities for Hydride Compounds

Example 3.5, (p.104): Isomers of 1-Fluoropropene

Example 3.5, (p.105): Normal Mode Corresponding to Imaginary Frequency: Cis-Trans Interconversion

Example 3.5, (p.105): TS Between Cis and Trans Isomers of 1-Fluoropropene

Exercise 3.1, (p.110): Molecules in the Vinyl Series

Exercise 3.4, (p.115): Fluoropropene Compounds Involved in 1,3 Hydrogen Shift

Exercise 3.4, (p.115): GaussView Connection Editor

Exercise 3.4, (p.116): Completed QTS3 Input Setup

Exercise 3.4, (p.116): Normal Mode Corresponding to Imaginary Frequency: 1,3 Hydrogen Shift Reaction

Advanced Exercise 3.5, (p.133): Final Energetic Results: Allenes Study

Example 4.3, (p.150): Ring Structure of Cocaine

Text Discussion, (p.159): Contents of Various Gaussian-n Test Sets

Advanced Exercise 4.11, (p.187): Raman Intensities for Water Clusters

Advanced Exercise 4.15, (p.195): Gamma Predictions in Polyacetylenes

Text Discussion, (p.199): Explicit Water Molecules Near a Protein

Text Discussion, (p.199): Molecular Cavity for Solvation Calculation

Text Discussion, (p.202): Comparing Cavity Shapes

Exercise 5.4, (p.214): Modifying a Dihedral Angle

Example 6.1, (p.230): MOs Involved in a Diehls-Alder Reaction

Exercise 6.2, (p.233): MOs of Al5O4–

Exercise 6.6, (p.244): HOMO for Stretched Methane: Restricted vs. Unrestricted

Exercise 6.2, (p.255): Frozen Dihedral Angles

Exercise 6.4, (p.262): The Silicon Cation + Silane PES

Advanced Example 6.11, (p.272): An SN2 Reaction

Example 7.3, (p.283): Chiral Centers in Camphor

Example 7.4, (p.285): Conformations of Desflurane

Example 7.4, (p.285): Desflurane

Example 7.4, (p.286): Desflurance Scan Setup

Example 7.4, (p.287): Desflurance Scan Results

Text Discussion, (p.298): Three Boltzmann Distributions

Exercise 7.3, (p.301): Highly Strained Systems

Exercise 7.8, (p.306): Aeroplysinin-1 Scan 1 Setup

Exercise 7.8, (p.307): Aeroplysinin-1 Scan 2 Setup

Exercise 7.8, (p.308): Aeroplysinin-1 1R,6R ROA Spectrum

Exercise 7.8, (p.308): Aeroplysinin-1 1S,6R ROA Spectrum

Exercise 7.8, (p.308): Comparing Distribution Cutoffs

Exercise 7.12, (p.316): Optical Rotation Results: Substituted Oxiranes

Advanced Example 7.9, (p.322): 1,1-Difluoroprop-2-Ynyl Radical

Text Discussion, (p.329): Normalized Radial Probability Distributions for Hydrogen Atom

Text Discussion, (p.335): MOs in Benzene

Exercise 8.2, (p.337): HOMO & LUMO for Model DSSC Dye

Example 8.3, (p.340): Electron Density Differences in Hexaaquavanadium (II) Dication

Example 8.3, (p.342): NTOs in Hexaaquavanadium (II) Dication

Example 8.5, (p.346): Plumericin ECD

Example 8.6, (p.348): DMABN MOs: Gas Phase

Exercise 8.1, (p.351): MOs for First Excited State

Exercise 8.1, (p.352): Electron Density Difference: Plotted and Mapped Isosurfaces

Example 8.3, (p.357): Titanium Oxide Excited States

Example 8.5, (p.361): DMABN MOs: Solution

Text Discussion, (p.364): Vibration States and Excited State Transitions

Advanced Example 8.7, (p.366): MOs of DBP

Advanced Exercise 8.7, (p.369): Acrolein MOs

Advanced Exercise 8.8, (p.373): Coumarin 153 MOs

Active Space for Bond Breaking Text Discussion, (p.382): Active Space for Bond Breaking

Text Discussion (p.382) : Active Space for π→π* Transition

Advanced Exercise 8.11, (p.383): Active Space for Benzene

Advanced Exercise 8.12, (p.387): Preliminary Scan for Conical Intersection Search

Advanced Exercise 8.12, (p.389): Structure Adjustment for Benzvalene Optimization

Tutorial Section T2, (p.410): Terminating the HIS Residue

Tutorial Section T7, (p.423): Comparing Water Placement: PDB File vs. Dowser

Exercise 9.3, (p.441): Methane Dimer PES

Exercise 9.3, (p.455): Methane Dimer PES: Considering Counterpoise Corrections

Example 9.8, (p.460): CAS Orbitals for 2,6-Pyridyne

Exercise 9.8, (p.460): 2,6-Pyridyne Active Space

Exercise 9.8, (p.461): 2,6-Pyridyne PES Scans

Example 10.6, (p.494): Argon Dimer Binding Energy

Exercise 10.7, (p.495): Si5H12 and Al4P4