Preface | p. xi |

Getting Started | p. 1 |

Talking to your electronic structure system | p. 1 |

Helpful tools | p. 3 |

General $NBO keylist usage | p. 4 |

Producing orbital imagery | p. 6 |

Problems and exercises | p. 8 |

Electrons in Atoms | p. 10 |

Finding the electrons in atomic wavefunctions | p. 10 |

Atomic orbitals and their graphical representation | p. 13 |

Atomic electron configurations | p. 18 |

How to find electronic orbitals and configurations in NBO output | p. 23 |

Natural atomic orbitals and the natural minimal basis | p. 29 |

Problems and exercises | p. 31 |

Atoms in Molecules | p. 34 |

Atomic orbitals in molecules | p. 35 |

Atomic configurations and atomic charges in molecules | p. 39 |

Atoms in open-shell molecules | p. 44 |

Problems and exercises | p. 49 |

Hybrids and Bonds in Molecules | p. 51 |

Bonds and lone pairs in molecules | p. 52 |

Atomic hybrids and bonding geometry | p. 60 |

Bond polarity, electronegativity, and Bent's rule | p. 71 |

Hypovalent three-center bonds | p. 78 |

Open-shell Lewis structures and spin hybrids | p. 82 |

Lewis-like structures in transition metal bonding | p. 86 |

Problems and exercises | p. 89 |

Resonance Delocalization Corrections | p. 92 |

The natural Lewis structure perturbative model | p. 93 |

Second-order perturbative analysis of donor-acceptor interactions | p. 96 |

$Del energetic analysis [integrated ESS/NBO only] | p. 105 |

Delocalization tails of natural localized molecular orbitals | p. 113 |

How to $CHOOSE alternative Lewis structures | p. 117 |

Natural resonance theory | p. 123 |

Problems and exercises | p. 133 |

Steric and Electrostatic Effects | p. 135 |

Nature and evaluation of steric interactions | p. 136 |

Electrostatic and dipolar analysis | p. 145 |

Problems and exercises | p. 153 |

Nuclear and Electronic Spin Effects | p. 155 |

NMR chemical shielding analysis | p. 156 |

NMR J-coupling analysis | p. 162 |

ESR spin density distribution | p. 168 |

Problems and exercises | p. 173 |

Coordination and Hyperbonding | p. 176 |

Lewis acid-base complexes | p. 178 |

Transition metal coordinate bonding | p. 193 |

Three-center, four-electron hyperbonding | p. 204 |

Problems and exercises | p. 206 |

Intermolecular Interactions | p. 209 |

Hydrogen-bonded complexes | p. 210 |

Other donor-acceptor complexes | p. 217 |

Natural energy decomposition analysis | p. 223 |

Problems and exercises | p. 227 |

Transition State Species and Chemical Reactions | p. 231 |

Ambivalent Lewis structures: the transition-state limit | p. 232 |

Example: bimolecular formation of formaldehyde | p. 236 |

Example: unimolecular isomerization of formaldehyde | p. 243 |

Example: S_{N}2 halide exchange reaction | p. 246 |

Problems and exercises | p. 249 |

Excited State Chemistry | p. 252 |

Getting to the "root" of the problem | p. 252 |

Illustrative applications to NO excitations | p. 256 |

Finding common ground: NBO versus MO state-to-state transferability | p. 269 |

NBO/NRT description of excited-state structure and reactivity | p. 277 |

Conical intersections and intersystem crossings | p. 282 |

Problems and exercises | p. 289 |

What's Under the Hood? | p. 297 |

Orbital Graphics: The NBO View Orbital Plotter | p. 300 |

Digging at the Details | p. 302 |

What If Something Goes Wrong? | p. 304 |

Atomic Units (a.u.) and Conversion Factors | p. 307 |

Index | p. 309 |

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