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ReactionMechanismGenerator
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RMG-Py
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Fix lone pair thermo
- #808
#808
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bslakman
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Fix lone pair thermo
#808
bslakman
wants to merge 3 commits into
master
ReactionMechanismGenerator/RMG-Py:master
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fix_lone_pair_thermo
ReactionMechanismGenerator/RMG-Py:fix_lone_pair_thermo
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Commits on Nov 1, 2016
Unit test for lone pair/biradical thermo.
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Move transformLonePairs() method from solvation
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Transform lone pairs into biradicals before deciding to use HBI or not.
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