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"Other" group additivity thermo corrections not applied

Open jwallen opened this issue 12 years ago • 0 comments

One difference we've found between the RMG-Java and RMG-Py group additivity thermo estimates is that RMG-Java does not appear to apply corrections from the "other" groups, while RMG-Py does. An example is 1,2-dimethylbenzene, for which RMG-Py adds two corrections for "ortho" groups. (Depending on how the correction values were determined, this could be an incorrect double-counting, but that's a separate question.) Looking at the code, it seems this has been the case since at least February of 2009, and probably before that.

The "other" groups currently contains corrections for cis double bonds, ketenes, and the ortho group.

jwallen avatar Jan 15 '13 20:01 jwallen