%0 Generic %1 gugeler2022replication %A Gugeler, Katrin %A Kästner, Johannes %D 2022 %K %R 10.18419/darus-2325 %T Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes" %X In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations including population analysis (Natural population analysis, Hirshfeld population analysis, CM5 population analysis). Additionally, the spreadsheet with the calculations of the partial charges of the fragments is listed.

@misc{gugeler2022replication, abstract = {In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations including population analysis (Natural population analysis, Hirshfeld population analysis, CM5 population analysis). Additionally, the spreadsheet with the calculations of the partial charges of the fragments is listed.}, added-at = {2023-08-31T15:02:19.000+0200}, affiliation = {Gugeler, Katrin/Institute for Theoretical Chemistry, University of Stuttgart, Kästner, Johannes/Institute for Theoretical Chemistry, University of Stuttgart}, author = {Gugeler, Katrin and Kästner, Johannes}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2497cab403dfaed634223a5acab4180e3/puma-wartung}, doi = {10.18419/darus-2325}, howpublished = {Dataset}, interhash = {55bb99369cd9e2b0e233c2a2751b25e2}, intrahash = {497cab403dfaed634223a5acab4180e3}, keywords = {}, note = {Related to: Philipp M. Hauser, Katrin Gugeler, Wolfgang Frey, Johannes Kästner, and Michael R. Buchmeiser. Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes. Organometallics 2021 40 (23), 4026-4034. doi: 10.1021/acs.organomet.1c00577}, orcid-numbers = {Gugeler, Katrin/0000-0003-0416-8495, Kästner, Johannes/0000-0001-6178-7669}, timestamp = {2023-08-31T13:02:19.000+0200}, title = {Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"}, year = 2022 }