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Manuscript title: Anhydrous TEMPO-H: reactions of a good hydrogen atom donor with low-valent carbon centres
DOI: 10.1039/c0ob00999g
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pye, Cory | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-07-08T19:18:31Z | - |
| dc.date.available | 2024-07-08T19:18:31Z | - |
| dc.date.created | 2024-07-08T21:18:25.826023+02:00 | - |
| dc.date.issued | 2024-07-08T21:18:25.826023+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/322400 | - |
| dc.description | NHC (N-heterocyclic carbene) N,N'-dimethylimidazol-2-ylidene C2v #1 | - |
| dc.publisher | Saint Mary's University | - |
| dc.relation | Original title: Anhydrous TEMPO-H: reactions of a good hydrogen atom donor with low-valent carbon centres DOI: 10.1039/c0ob00999g | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-383 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/c0ob00999g | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | NHC_C2v_1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-07-08T19:18:30Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 03 | en |
| cml.program.other | AM64L-G03RevD.02 | en |
| cml.method | RHF | en |
| cml.method | RB3LYP | en |
| cml.basisset | STO-3G 3-21G 6-31G(D) 6-31+G(D) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -304.809081570 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C5H8N2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 10 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | TEMPOH - DOI: 10.19061/iochem-bd-6-383 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/322400
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