Publication data from the Simulation part for: "Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Moessbauer and Catalysis Approach" (ICPSR doi:10.18419/darus-1162)

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Part 2: Study Description
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Document Description

Citation

Title:

Publication data from the Simulation part for: "Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Moessbauer and Catalysis Approach"

Identification Number:

doi:10.18419/darus-1162

Distributor:

DaRUS

Date of Distribution:

2021-04-13

Version:

1

Bibliographic Citation:

Kästner, Johannes; Kesharwani, Manoj Kumar, 2021, "Publication data from the Simulation part for: "Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Moessbauer and Catalysis Approach"", https://doi.org/10.18419/darus-1162, DaRUS, V1

Study Description

Citation

Title:

Publication data from the Simulation part for: "Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Moessbauer and Catalysis Approach"

Identification Number:

doi:10.18419/darus-1162

Authoring Entity:

Kästner, Johannes (Universität Stuttgart)

Kesharwani, Manoj Kumar (Universität Stuttgart)

Software used in Production:

Gaussian

Grant Number:

358283783 - SFB 1333

Distributor:

DaRUS

Access Authority:

Kästner, Johannes

Depositor:

Kästner, Johannes

Date of Deposit:

2020-11-30

Study Scope

Keywords:

Chemistry

Topic Classification:

density functional

Abstract:

All primary and processed data of the DFT calculation for the journal article. Each calculation (input and output files) is contained in one directory.

Methodology and Processing

Sources Statement

Data Access

Notes:

CC BY Waiver

Other Study Description Materials

Related Publications

Citation

Identification Number:

10.1021/acscatal.0c03978

Bibliographic Citation:

Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Mössbauer and Catalysis Approach. Mathis Benedikter, Janis Musso, Manoj K. Kesharwani, K. Leonard Sterz, Iris Elser, Felix Ziegler, Felix Fischer, Bernd Plietker, Wolfgang Frey, Johannes Kästner, Mario Winkler, Joris van Slageren, Michal Nowakowski, Matthias Bauer, and Michael R. Buchmeiser. ACS Catalysis 2020, 10, 24, 14810-14823

Other Study-Related Materials

Label:

NHC-Charge.tgz

Text:

Primary data from DFT calculations, compressed to a tar ball.

Notes:

application/gzip