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Estimating Species Thermochemistry
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The ``ThermoDataEstimator`` utility produces group additivity-based thermochemistry estimates without running RMG. As with the thermochemistry estimates used by RMG, the ``ThermoDataEstimator`` utility bases its estimates on group values located in the RMG database.

Instructions for Use
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Estimating Species Thermochemistry
**********************************

Species thermochemistry can be estimated based on 2 approaches:
1. Benson group additivity (GA)
2. On-the-fly quantum-chemical methods based on the explicit 3D structure of the molecule.

For the on-the-fly methods, a number of QM packages [G03, OpenMopac, MM4] and a number of levels of theory [PM3, MM4, MM4HR] are supported.
Since the accuracy of Benson GA for acyclic molecules is generally superior than for the QM methods, acyclic molecules are always estimated through GA.

For cyclic molecules 3 different strategies can be chosen:
1. BensonOnly
2. QMforCyclics
3. Hybrid [default]

The BensonOnly strategy only uses the Benson Group Additivity framework to estimate thermochemistry of species. 
For compounds containing one or more rings, it identifies the smallest set of smallest rings in the molecules and perceives whether fused ring atoms are present,
that indicate that a polycyclic ring system is present.
Then, the databases of ring corrections and polycyclic ring corrections are used to search an adequate (polycyclic) ring correction. 
If an apt ring correction is not found, a warning is printed, but the thermochemistry without the ring correction is kept.

The QMforCyclics strategy preferentially choses the on-the-fly semi-empirical methods to estimate thermochemistry. If repeated failures occur for the QM methods,
this strategy falls back to the BensonOnly strategy.

The hybrid strategy is the default option used in RMG. First, the Benson databases are searched for an adequate (polycyclic) ring correction. If such a correction is not found, 
this strategy falls back to the QMforCyclics strategy.

The ``ThermoDataEstimator`` utility produces thermochemistry estimates without running RMG.

Instructions for Use
--------------------
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