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Manuscript title: Early-Stage Formation of the SIFSIX-3-Zn Metal–Organic Framework: An Automated Computational Study
Journal: Inorg. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Skjelstad, Bastian Bjerkem | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-10-12T12:29:12Z | - |
| dc.date.available | 2023-01-10T07:21:42Z | - |
| dc.date.created | 2022-10-12T14:29:09.413+02:00 | - |
| dc.date.issued | 2022-10-12T14:29:09.413+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/248536 | - |
| dc.description | G9 | - |
| dc.publisher | Hokkaido University | - |
| dc.relation | Original title: Early-Stage Formation of the SIFSIX-3-Zn Metal–Organic Framework: An Automated Computational Study DOI: 10.1021/acs.inorgchem.2c03681 Journal: Inorg. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-180 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.inorgchem.2c03681 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /intermediates G9 | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-10-12T12:29:12Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RPBEPBE | en |
| cml.basisset | DEF2SVP DEF2TZVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | -2 | en |
| cml.energy.value | -4612.69942223 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C16H16F12N8Si2Zn | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 3 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | sifsix-3-zn - DOI: 10.19061/iochem-bd-6-180 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/248536
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