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Name: Cyclohexanone monooxygenase Date: 2017-04-20 00:00:00 UTC Description: Cyclohexanone monooxygenase DOI: Location: http://www.uniprot.org/uniprot/Q84H73 Article: Biocatalytic Routes to Lactone Monomers for Polymer Production
Name: Supplemental Information 1: Molecular xyz coordinates Date: 2020-05-20 00:00:00 UTC Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho... DOI: 10.7717/peerj-pchem.8/supp-1 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-1 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Name: Table S1: Coordinates of 29 molecules optimized at the B3LYP/6-311+G(d) level Date: 2020-05-20 00:00:00 UTC Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho... DOI: 10.7717/peerj-pchem.8/supp-2 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-2 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Name: Table S2: Molecular energies of molecular No.1 (M1) to molecular No.29 (M29) (in kcal mol−1) calculated by 24 QM methods using the structure optimized at the B3LYP/6-311+G(d) level as starting structures Date: 2020-05-20 00:00:00 UTC Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho... DOI: 10.7717/peerj-pchem.8/supp-3 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-3 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Name: Table S3: Reaction energies (in kcal mol−1) of reaction 1–20 calculated by 24 quantum mechanics methods Date: 2020-05-20 00:00:00 UTC Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho... DOI: 10.7717/peerj-pchem.8/supp-4 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-4 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Name: Table S4: Errors of reaction energies (in kcal mol−1) of reaction 1–20, relative to the CCSD(T)/aug-cc-pVTZ results Date: 2020-05-20 00:00:00 UTC Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho... DOI: 10.7717/peerj-pchem.8/supp-5 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-5 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Name: Table S5: Mean signed errors, standard deviations, maximum errors and minimum errors along with their reaction number (Rxn No.) of reaction energies (in kcal mol<sup>−1</sup>) of reaction 1–20 Date: 2020-05-20 00:00:00 UTC Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho... DOI: 10.7717/peerj-pchem.8/supp-6 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-6 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Name: Table S6: Absolute errors, mean absolute errors and standard deviations of reaction energies (in kcal mol−1) of reaction 1–20. The absolute errors are given relative to the CCSD(T)/aug-cc-pVTZ results Date: 2020-05-20 00:00:00 UTC Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho... DOI: 10.7717/peerj-pchem.8/supp-7 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-7 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Name: Supporting information for: Resolving the effect of oxygen vacancies on Co nanostructures using soft XAS/X-PEEM Date: 2022-07-14 00:00:00 UTC Description: Supplementary data to article DOI: Location: https://pubs.acs.org/doi/suppl/10.1021/acscatal.2c00611/suppl_file/cs2c00611_si_001.pdf Article: Resolving the Effect of Oxygen Vacancies on Co Nanostructures Using Soft XAS/X-PEEM
Name: Supplementary Information for: Counting the acid sites in a commercial ZSM-5 zeolite catalyst Date: 2022-11-01 00:00:00 UTC Description: Supplementary data to article DOI: Location: https://pubs.acs.org/doi/suppl/10.1021/acsphyschemau.2c00040/suppl_file/pg2c00040_si_001.pdf Article: Counting the Acid Sites in a Commercial ZSM-5 Zeolite Catalyst