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Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | montilla, marc | - |
| dc.date.accessioned | 2024-02-28T09:07:35Z | - |
| dc.date.available | 2024-02-28T09:07:35Z | - |
| dc.date.created | 2024-02-28T10:07:33.899+01:00 | - |
| dc.date.issued | 2024-02-28T10:07:33.899+01:00 | - |
| dc.identifier.uri | https://iochem.udg.edu/browse/handle/100/5298 | - |
| dc.description | The starting complex, first geometry in the mechanism (Ni complex with substrate). | - |
| dc.publisher | UdG | - |
| dc.rights | CC BY 4.0 (c) UdG, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | GEOM01_StartingComplex | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-02-28T09:07:35Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | UBP86 | en |
| cml.basisset | DEF2SVP | en |
| cml.multiplicity | 3 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 2 | en |
| cml.energy.value | -2519.16433910 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C19H23N5Ni | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Ni_fluoroethoxylation | |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/5298
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