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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | von Wolff, Niklas | |
| dc.date.accessioned | 2026-06-08T14:25:39Z | - |
| dc.date.available | 2026-06-08T14:25:31.684144Z | |
| dc.date.available | 2026-06-08T14:25:39Z | - |
| dc.date.created | 2026-06-08T14:25:31.684144Z | |
| dc.date.issued | 2026-06-08T14:25:31.684144Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/495009 | - |
| dc.description.abstract | opt | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-666 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | 1FeTMACO2 | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.02 | |
| cml.method | M06L | |
| cml.basisset | DEF2SVP DEF2SVP/W06 | |
| cml.multiplicity | 1 | |
| cml.shelltype | Closed | |
| cml.charge | 2 | |
| cml.energy.value | -14350.2051396 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C57H56Br4FeN8O2 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Investigating Halogen-Bond-Mediated Through-Space Activation - DOI: 10.19061/iochem-bd-6-666 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/495009
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