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Manuscript title: Understanding the Binding Properties of N-heterocyclic Carbenes through BDE Matrix App
Journal: Eur. J. Inorg. Chem.
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Morán, Lucía | - |
| dc.date.accessioned | 2021-11-20T21:19:38Z | - |
| dc.date.available | 2021-11-29T16:15:54Z | - |
| dc.date.created | 2021-11-20T22:19:37.436+01:00 | - |
| dc.date.issued | 2021-11-20T22:19:37.436+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/34158 | - |
| dc.description | bimnme2b3lyp_aq | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Understanding the Binding Properties of N-heterocyclic Carbenes through BDE Matrix App DOI: 10.1002/ejic.202100932 Journal: Eur. J. Inorg. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-220 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/ejic.202100932 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | bimnme2b3lyp_aq | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-11-20T21:19:38Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | 6-31+G* GENECP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -458.4830303 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C9H10N2 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | NHC_HiddenDescriptors - DOI: 10.19061/iochem-bd-1-220 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/34158
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