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Name: Additional data supporting the publication of: Small bite-angle phosphinophosphinine ligands enable rhodium catalysed hydroboration of carbonyls Date: 2018-01-01 00:00:00 UTC Description: Two zip files containing NMR spectroscopy and mass spectrometry data. DOI: 10.17861/14c23fe6-bc65-4806-ba5e-63642a6ad3e9 Location: https://pureapps2.hw.ac.uk/portal/en/datasets/additional-data-supporting-the-publication-of-small-biteangle-phosphinophosphinine-ligands-enable-rhodium-catalysed-hydroboration-of-carbonyls(14c23fe6-bc65-4806-ba5e-63642a6ad3e9).html Article: Small bite-angle 2-phosphinophosphinine ligands enable rhodium-catalysed hydroboration of carbonyls
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: Materials Data on YAlO3 by Materials Project Date: 2020-07-16 00:00:00 UTC Description: YAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space grou... DOI: 10.17188/1207439 Location: https://materialsproject.org/materials/mp-3792/ Article: PrFeO 3 Photocathodes Prepared Through Spray Pyrolysis
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: Supporting Information for Adv. Energy Mater., DOI: 10.1002/aenm.202201131 Date: 2022-10-03 00:00:00 UTC Description: Supplementary data to article DOI: Location: https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Faenm.202201131&file=aenm202201131-sup-0001-SuppMat.pdf Article: Rapid Plasma Exsolution from an A‐site Deficient Perovskite Oxide at Room Temperature
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