Name: catalysts-11-00138-s001.pdf Date: 2021-01-18 00:00:00 UTC
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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
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Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-7
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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
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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
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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
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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
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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
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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: Manganese-based catalysts supported on carbon xerogels for selective catalytic reduction of NO by ammonia in a hollow fibre-based reactor Date: 2023-01-27 00:00:00 UTC
Description: Supplementary data to article
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Location: https://ars.els-cdn.com/content/image/1-s2.0-S0920586123000251-mmc1.docx
Article: Manganese-based catalysts supported on carbon xerogels for the selective catalytic reduction of NOx using a hollow fibre-based reactor
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Name: Supplementary material: Fracking wastewater treatment: Catalytic performance and life cycle environmental impacts of cerium-based mixed oxide catalysts for catalytic wet oxidation of organic compou Date: 2023-02-20 00:00:00 UTC
Description: Supplementary data to article
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Location: https://ars.els-cdn.com/content/image/1-s2.0-S0048969722075829-mmc1.pdf
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Name: Supplementary information: Facile synthesis of porous 3D g-C3N4 photocatalysts for the degradation of organics in shale gas brines Date: 2022-09-01 00:00:00 UTC
Description: Supplementary data to article
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Location: https://ars.els-cdn.com/content/image/1-s2.0-S1566736722000851-mmc1.zip
Article: Facile synthesis of a porous 3D g-C3N4 photocatalyst for the degradation of organics in shale gas brines
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