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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mu, Manting | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-12-23T15:28:25Z | - |
| dc.date.available | 2024-10-17T22:36:17Z | - |
| dc.date.created | 2023-12-23T16:28:20.341+01:00 | - |
| dc.date.issued | 2023-12-23T16:28:20.341+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/315062 | - |
| dc.description | dimeric intermediate after 2nd Fe-H exchange transition state with no THF | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-327 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /FeTMP2_pathways/pathway_in_benzene I7b | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-12-23T15:28:25Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevE.01 | en |
| cml.method | UwB97XD | en |
| cml.basisset | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | en |
| cml.multiplicity | 9 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -3247.32911624 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C36H37F15Fe2N2 | 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: | CoFe-TMP2 - DOI: 10.19061/iochem-bd-6-327 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/315062
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