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Published 20 hours ago • verified publisher icon ReactionMechanismGenerator

Add in DLPNO-CCSD(T)/def2-tzvp//wb97xd/def2tzvp model chemistry into the reference database

Open amarkpayne opened this issue 5 years ago • 2 comments
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Thanks to @dranasinghe for the calculations!!

This PR also fixes some issues with existing species in the reference species database

amarkpayne avatar Apr 30 '20 06:04 amarkpayne

Additions made possible by the code add to RMG-Py here, but the two PRs can be merged independently

amarkpayne avatar Apr 30 '20 06:04 amarkpayne

Based on our discussion today, does this data include anions?

cgrambow avatar May 04 '20 20:05 cgrambow