Name: Table S1: Coordinates of 29 molecules optimized at the B3LYP/6-311+G(d) level

Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulholland, Adrian J.(2020) Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes, PeerJ Physical Chemistry DOI 10.7717/peerj-pchem.8

DOI: 10.7717/peerj-pchem.8/supp-2

Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-2

Resository: https://peerj.com

Start date: 2020-05-20 00:00:00 UTC

End date:

Related Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes

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