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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/0071/MD_7150225338569107842200071.json
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PO_6239455751685486580532044
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| 2025-04-16T21:22:14
|
DS_y6bp7td4dle0_0
| 1
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Gaussian 09
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DFT-B3PW91+D3(BJ)
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[] |
[] | null | null | null | null | null | null | null | null | null |
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/3710/MD_1093046486616993577893710.json
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{"dispersion": -0.23438951, "enthalpy": -1777.059542, "gibbs-energy": -1777.186059, "hash": "10930464866169935778937103674596696401657738285318664728268782469893987086881692478239813434522186890544620418340190812315372528644286097888782879641230083", "id": "MD_1093046486616993577893710"}
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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End of preview. Expand
in Data Studio
Cite this dataset
Oswald, A. D., Verrieux, L., Breuil, P. R., Olivier-Bourbigou, H., Thuilliez, J., Vaultier, F., Taoufik, M., Perrin, L., and Boisson, C. Cationic phenoxyimine complexes of yttrium. ColabFit, 2023. https://doi.org/10.60732/bd18acbe
Cite this dataset
Oswald, A. D., Verrieux, L., Breuil, P. R., Olivier-Bourbigou, H., Thuilliez, J., Vaultier, F., Taoufik, M., Perrin, L., and Boisson, C. Cationic phenoxyimine complexes of yttrium. ColabFit, 2023. https://doi.org/10.60732/bd18acbeThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_y6bp7td4dle0_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
Cationic phenoxyimine complexes of yttrium
Description
This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex as an isoprene polimerization catalyst. Calculations were performed using the Gaussian 09 D.01 suite of programs.Electronic structure calculations were performed at the DFT level using the B3PW91 functional. The Stuttgart-Cologne small-core quasi-relativistic pseudopotential ECP28MWB and its available basis set including up to the g function were used to describe yttrium. Similarly, silicon and phosphorus were represented by a Stuttgart-Dresden-Bonn pseudopotential along with the related basis set augmented by a d function of polarization (αd(P) = 0.387 and αd(Si) = 0.284). Other atoms were described by a polarized all-electron triple-ζ 6-311G(d,p) basis set. Bulk solvent effect of toluene or THF was simulated using the SMD continuum model. The Grimme empirical correction with the original D3 damping function was used to include the dispersion correction as a single-point calculation. Transition-state optimization was followed by frequency calculations to characterize the stationary point. Intrinsic reaction coordinate calculations were performed to confirm the connectivity of the transition states. Gibbs energies were estimated within the harmonic oscillator approximation and estimated at 298 K and 1 atm.
Dataset authors
Alexis D. Oswald, Ludmilla Verrieux, Pierre-Alain R. Breuil, Hélène Olivier-Bourbigou, Julien Thuilliez, Florent Vaultier, Mostafa Taoufik, Lionel Perrin, Christophe Boisson
Publication
https://doi.org/10.1021/acs.organomet.2c00238
Original data link
https://pubs.acs.org/doi/suppl/10.1021/acs.organomet.2c00238/suppl_file/om2c00238_si_001.xyz
License
CC0-1.0
Number of unique molecular configurations
109
Number of atoms
9074
Elements included
Al, B, C, F, H, N, O, Si, Y
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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