PETRA Manual

1 Installation

2 Usage

2.1 Synopsis

2.2 Options

3 An Overview of the Descriptors Calculated by PETRA

3.1 Properties of Ensembles and Molecules

3.2 Bond Properties

3.3 Atomic Properties

4 Details on the Methods

4.1 Heats of Formation

4.2 Bond Dissociation Energies

4.3 sigma-Charge Distribution

4.4 pi-Charge Distribution

4.5 Total Charges

4.6 Resonance Effect

4.7 Polarizability Effect