Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | montilla, marc | - |
dc.date.accessioned | 2024-02-28T09:07:23Z | - |
dc.date.available | 2024-02-28T09:07:23Z | - |
dc.date.created | 2024-02-28T10:07:22.446+01:00 | - |
dc.date.issued | 2024-02-28T10:07:22.446+01:00 | - |
dc.identifier.uri | https://iochem.udg.edu/browse/handle/100/5294 | - |
dc.description | Intermediate after TS, for the blue path, so now Ni(I). | - |
dc.publisher | UdG | - |
dc.rights | CC BY 4.0 (c) UdG, 2024 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | GEOM05_IRC_Ni3 | - |
dc.type | dataset | - |
dc.date.updated | 2024-02-28T09:07:23Z | - |
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 | 2 | en |
cml.spintype | Unrestricted | en |
cml.shelltype | open | en |
cml.charge | 1 | en |
cml.energy.value | -2837.87790170 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C19H21F3N4NiO | 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/100/5294