Two isomers share a same CHEMID

zadorlab / KinBot

Automated reaction pathway search for gas-phase molecules

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Two isomers share a same CHEMID #78

Open wangdu817 opened 2 months ago

wangdu817 commented 2 months ago

Hi, I found two isomers share the same CHEMID as shown below. It makes Kinbot cannot generate the mess input. I attached the PES log file, it is also weird because product "10000000000000000002_450970900380000000001" is not on the PES of well "461121220400020000002". pes.log