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Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group
Apr 20, 2021
Gugeler, Katrin; Kästner, Johannes, 2021, "Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group", https://doi.org/10.18419/darus-1251, DaRUS, V1
This dataset includes all relevant files from all theoretical calculations at DFT level and semi-empirical GFN2-xTB level. The file "complex_solvation.tgz" includes all calculations for the solvation of the dimeric complexes with water. That includes geometry optimizations. The f...
1_4_addition.tgz
Apr 20, 2021 - Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group
Compressed Archive - 736.9 MB - MD5: a0acdee3f93691d821c4491d8f798b5f
Calculations of 1,4-addition
complex_solvation.tgz
Apr 20, 2021 - Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group
Compressed Archive - 40.5 MB - MD5: 6ae250cdbe166d4a7db63e86dd1537b1
Calculations of complex solvation
Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group
Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group
Apr 15, 2021
Schuldt, Robin; Kästner, Johannes; Naumann, Stefan, 2021, "Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group", https://doi.org/10.18419/darus-1246, DaRUS, V1
All primary data files and processed data of the journal article from Kästner group. The input and output of each DFT calculation in one directory.
BLYP-Partialcharges.tgz
Apr 15, 2021 - Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group
TAR Archive - 44.8 MB - MD5: 2b0f8057d603284add49637c22d94a8d
Outputfiles containing information about the partial charges used for analysis
MEP-Pictures.tgz
Apr 15, 2021 - Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group
TAR Archive - 11.2 MB - MD5: df6bd4b007d0605e6c113731e202b585
Molecular Electrostatic Potential Maps as Pictures
Optimized-Structures.tgz
Apr 15, 2021 - Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group
TAR Archive - 103.4 MB - MD5: 603c202c04db4cab5c10d233c0471c16
XYZ-files for the Optimized Structures before and after protonation, sorted according to the used functionals
Structure-pictures-publication.tgz
Apr 15, 2021 - Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group
TAR Archive - 374.4 KB - MD5: d92e42a6b08265b6b91d61e74ec3d360
Pictures of the investigated structures that were utilized in the publication.
Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group
Apr 14, 2021
Dietrich, Carolin; Schuldt, Robin; Born, Daniel; Solodenko, Helena; Schmitz, Guido; Kästner, Johannes, 2021, "Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group", https://doi.org/10.18419/darus-1459, DaRUS, V1
All primary data files and processed data of the journal article from Kästner group. Turbomole input and output files for all calculations used in the paper, one directory per case.
amino-undecanthiolate.zip
Apr 14, 2021 - Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group
ZIP Archive - 58.1 MB - MD5: efd5a955136466786fd05641a8f30b43
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