Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mu, Manting | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-08-06T10:16:51Z | - |
| dc.date.available | 2023-03-15T22:37:14Z | - |
| dc.date.created | 2022-08-06T12:16:48.504+02:00 | - |
| dc.date.issued | 2022-08-06T12:16:48.504+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216820 | - |
| dc.description | sodiation intermediates I3' | - |
| dc.publisher | Trinity College Dublin | - |
| dc.publisher | Universität Bern | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-317 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Sodium | - |
| dc.subject | Cooperative effects | - |
| dc.subject | Cobalt | - |
| dc.subject | Metalation | - |
| dc.subject | Density functional calculations | - |
| dc.title | /monometallic_sodiation/TS Na2-ben-noHMDSH | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-08-06T10:16:51Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RwB97XD | en |
| cml.basisset | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -2157.69392942 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C18H24F5NSi2Na2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Na_mediated_cobaltallation - DOI: 10.19061/iochem-bd-6-317 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216820
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