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added thermo groups for heteropolycyclics containing one or two oxygens #154

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4 new thermo groups are added for heteropolycyclics containing one or two oxygens. These thermo corrections are calculated using the CBS-QB3 method.

s3_5_6_ane_hetero_O and s3_5_6_ane_hetero_OO are added as children of s3_5_6_ane.
s4_6_6_ane_hetero_O and s4_6_6_ane_hetero_OO are added as children of s4_6_6_ane.

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@yunsiechung, thanks for your PR! By analyzing the history of the files in this pull request, we identified @KEHANG, @connie and @nyee to be potential reviewers.

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I realized that I forgot to apply bond energy corrections to one of the fused heterocyclic groups, so I'm recalculating the corrections.

@yunsiechung yunsiechung force-pushed the heteropolycyclic_correction branch from 15c31b7 to 921f351 Compare January 12, 2017 18:00
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I fixed the values by applying the bond energy corrections to my fused heterocyclic groups calculated using the CBS-QB3 job.

@yunsiechung yunsiechung force-pushed the heteropolycyclic_correction branch from 921f351 to 7068749 Compare January 12, 2017 18:18
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@KEHANG Do you mind reviewing this and see what's causing the check failure? I cannot see the job log for the test. It passed the RMG-database test when I ran it on my laptop.

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KEHANG commented Jan 13, 2017

@yunsiechung sometimes Travis has random build failure, you can restart the build on the upper right corner (that's what I did) usually will pass in a second trial if that's the case.

4 new thermo groups are added for heteropolycyclics containing one or two
oxygens. These thermo corrections are calculated using the CBS-QB3 method.
s3_5_6_ane_hetero_O and s3_5_6_ane_hetero_OO are added as children of
s3_5_6_ane.
s4_6_6_ane_hetero_O and s4_6_6_ane_hetero_OO are added as children of
s4_6_6_ane.
@nyee nyee force-pushed the heteropolycyclic_correction branch from 7068749 to ba59042 Compare March 22, 2017 17:54
@yunsiechung yunsiechung closed this May 9, 2022
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3 participants