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: cctc202101036-sup-0001-misc_information.pdf Date: 2021-10-10 00:00:00 UTC
Description: Related Article: Tierney, George F., Alijani, Shahram, Panchal, Monik, Decarolis, Donato, Gutier...
DOI:
Location: https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fcctc.202101036&file=cctc202101036-sup-0001-misc_information.pdf
Article: Controlling the Production of Acid Catalyzed Products of Furfural Hydrogenation by Pd/TiO 2
|
Name: supplementary (supplementary) for article Date: 2022-02-21 00:00:00 UTC
Description: Data Availability Statement The data that support the findings of this study are availablefrom t...
DOI:
Location: https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fcctc.202101828&file=cctc202101828-sup-0001-misc_information.pdf
Article: Structure‐Activity Relationships in Highly Active Platinum‐Tin MFI‐type Zeolite Catalysts for Propane Dehydrogenation
|
Name: supplementary (supplementary) for article Date: 2022-02-17 00:00:00 UTC
Description: Supporting information for this article is available on the WWW underhttps://doi.org/10.1002/che...
DOI:
Location: https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fchem.202104198&file=chem202104198-sup-0001-misc_information.pdf
Article: Heterodinuclear Mg(II)M(II) (M=Cr, Mn, Fe, Co, Ni, Cu and Zn) Complexes for the Ring Opening Copolymerization of Carbon Dioxide/Epoxide and Anhydride/Epoxide
|
Name: Supporting Information Insights into Substituent Effects of Benzaldehyde Derivatives in a Heterogeneous Organocatalyzed Aldol Reaction Date: 2022-07-21 00:00:00 UTC
Description: Supporting Information Insights into Substituent Effects of Benzaldehyde Derivatives in a Hetero...
DOI:
Location: https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fcctc.202200405&file=cctc202200405-sup-0001-misc_information.pdf
Article: Insights into Substituent Effects of Benzaldehyde Derivatives in a Heterogeneous Organocatalyzed Aldol Reaction
|
Name: Raw data from this publication are available from the following
DOI: 10.5522/04/20171153. Date: 2022-07-13 00:00:00 UTC
Description: Raw data from this publication are available from the following
DOI: 10.5522/04/20171153.
DOI: 10.5522/04/20171153
Location: https://rdr.ucl.ac.uk/articles/dataset/Raw_data_from_publication_entitled_Resolving_the_effect_of_oxygen_vacancies_on_Co_nanostructures_using_soft_XAS_X-PEEM/20171153
Article: Resolving the Effect of Oxygen Vacancies on Co Nanostructures Using Soft XAS/X-PEEM
|