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rdguha1995rdguha1995
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modified the proton FW to calculate energy from hydronium and water
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‎atomate/qchem/firetasks/.ipynb_checkpoints/__init__-checkpoint.py‎

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‎atomate/qchem/firetasks/.ipynb_checkpoints/parse_outputs-checkpoint.py‎

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‎atomate/qchem/firetasks/.ipynb_checkpoints/write_inputs-checkpoint.py‎

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