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
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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
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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
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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
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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
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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
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Name: Supporting Information Zn loading effects on the selectivity of PdZn catalysts for CO2 hydrogenation to methanol. Date: 2023-08-24 00:00:00 UTC
Description: Supplementary file1 (DOCX 2020 KB)
DOI:
Location: https://static-content.springer.com/esm/art%3A10.1007%2Fs10562-023-04437-5/MediaObjects/10562_2023_4437_MOESM1_ESM.docx
Article: Zn Loading Effects on the Selectivity of PdZn Catalysts for CO2 Hydrogenation to Methanol
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Name: Supplementary data for Combination of Cu/ZnO Methanol Synthesis Catalysts and ZSM-5 Zeolites to Produce Oxygenates from CO2 and H2 Date: 2021-05-16 00:00:00 UTC
Description: Supplementary data for Combination of Cu/ZnO Methanol Synthesis Catalysts and ZSM-5 Zeolites to ...
DOI:
Location: https://static-content.springer.com/esm/art%3A10.1007%2Fs11244-021-01447-8/MediaObjects/11244_2021_1447_MOESM1_ESM.docx
Article: Combination of Cu/ZnO Methanol Synthesis Catalysts and ZSM-5 Zeolites to Produce Oxygenates from CO2 and H2
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Name: Supplementary Tables Date: 2020-09-23 00:00:00 UTC
Description: Supplementary Tables This file contains Supplementary Tables 1-37.
DOI:
Location: https://static-content.springer.com/esm/art%3A10.1038%2Fs41586-020-2733-7/MediaObjects/41586_2020_2733_MOESM3_ESM.pdf
Article: Light-driven post-translational installation of reactive protein side chains
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Name: Supplementary Methods Date: 2020-09-23 00:00:00 UTC
Description: Supplementary Methods This file contains Supplementary Methods and Supplementary References.
DOI:
Location: https://static-content.springer.com/esm/art%3A10.1038%2Fs41586-020-2733-7/MediaObjects/41586_2020_2733_MOESM4_ESM.pdf
Article: Light-driven post-translational installation of reactive protein side chains
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