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Carbon monoxide in radical.py? #195

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alongd opened this issue Jun 7, 2017 · 1 comment
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Carbon monoxide in radical.py? #195

alongd opened this issue Jun 7, 2017 · 1 comment

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@alongd
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alongd commented Jun 7, 2017

I noticed that we have a radical correction for carbon monoxide in radical.py. The comment says: Value for carbon monoxide calculated in relation to formaldehyde from NIST values.

I think this should be changed to [C]=O (i.e., multiplicity 3)
@alongd
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alongd commented Jun 8, 2017

From its parent node RJ2_singlet, looks like it was meant to be singlet[C]=O, and got mistakenly "corrected" to carbon monoxide.

alongd added a commit that referenced this issue Jun 17, 2017
@alongd
Corrected CO group in thermo/radical.py
2043f1d 
CO here is NOT carbon monoxide.
It is a carbene with one lone pair on the C, ":C=O::"
See #195
alongd added a commit to ReactionMechanismGenerator/RMG-Py that referenced this issue Jun 17, 2017
@alongd
Corrected CO group in thermo/radical.py
42c1237 
CO here is NOT carbon monoxide.
It is a carbene with one lone pair on the C, ":C=O::"
See ReactionMechanismGenerator/RMG-database#195
@alongd alongd closed this as completed Jun 17, 2017
alongd added a commit that referenced this issue Jun 17, 2017
@alongd
Corrected CO group in thermo/radical.py
3aa586a 
CO here is NOT carbon monoxide.
It is a carbene with one lone pair on the C, ":C=O::"
See #195
alongd added a commit to ReactionMechanismGenerator/RMG-Py that referenced this issue Jun 17, 2017
@alongd
Corrected CO group in thermo/radical.py
b0dd5ee 
CO here is NOT carbon monoxide.
It is a carbene with one lone pair on the C, ":C=O::"
See ReactionMechanismGenerator/RMG-database#195
alongd added a commit that referenced this issue Jun 17, 2017
@alongd
Corrected CO group in thermo/radical.py
81f7488 
CO here is NOT carbon monoxide.
It is a carbene with one lone pair on the C, ":C=O::"
See #195
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@alongd