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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Kiriakidi, Sofia | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-05-04T10:15:16Z | - |
| dc.date.available | 2023-05-04T10:15:16Z | - |
| dc.date.created | 2023-05-04T12:15:11.085+02:00 | - |
| dc.date.issued | 2023-05-04T12:15:11.085+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/292232 | - |
| dc.description | nitrosobenzyl and water coordinated to the Mo-complex | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | 71-s | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-05-04T10:15:15Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | UB3PW91 | en |
| cml.basisset | DEF2SVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Unrestricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -1576.2547984 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C6H7Cl2MoNO4 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 5 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Nitrobenzyl_to_aniline_reduction_mechanism - DOI: 10.19061/iochem-bd-6-204 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/292232
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