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autodE documentation

Install
Quick Start
Configuration
Reference
- Atoms
- Bonds
- Calculation
- Conformers
- PES
  - Potential Energy Surfaces
  - Min Energy Pathway
- Reactions
- SMILES
- Solvent
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- Species
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- Nudged elastic band
- Transition States
- Thermochemistry
  - Ideal gas model
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- Bond Rearrangement
- Configuration
- Constants
- Exceptions
- Geometry
- Input Output
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- Molecular Graphs
- Plotting
- Point Charges
- Substitution
- Units
- Utilities
- Values
- Hessians
Troubleshooting
Examples
Changelog
Development
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- Contributing to autodE
Citation
Paper

.rst

Reactions

Reactions#

Multistep Reaction
- MultiStepReaction
Reaction
- Reaction
Reaction Types
- ReactionType
- classify()

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Min Energy Pathway

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Multistep Reaction

By Tom Young, Joseph Silcock

© Copyright 2020-2021, Tom Young, Joseph Silcock.