ioChem-BD Browse module - Item page
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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Alves, Erick | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2024-02-28T14:09:06Z | - |
dc.date.available | 2024-04-23T14:55:40Z | - |
dc.date.created | 2024-02-28T15:09:04.488+01:00 | - |
dc.date.issued | 2024-02-28T15:09:04.488+01:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/319754 | - |
dc.description | Int2 Single Point | - |
dc.publisher | Instituto de Química USP | - |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-343 | - |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | Palladium | - |
dc.subject | Arynes | - |
dc.subject | C-H activation | - |
dc.subject | Homogeneous catalysis | - |
dc.subject | DFT | - |
dc.title | SP_Int2 | - |
dc.type | dataset | - |
dc.date.updated | 2024-02-28T14:09:06Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | EM64L-G16RevC.01 | en |
cml.method | RM06L | en |
cml.basisset | DEF2TZVP | en |
cml.multiplicity | 1 | en |
cml.spintype | Restricted | en |
cml.shelltype | Closed | en |
cml.charge | 0 | en |
cml.energy.value | -1296.1111194 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C17H23NO6Pd | en |
cml.calculationtype | Single point Structure | en |
cml.hassolvent | true | en |
cml.hasvibrationalfrequencies | false | en |
cml.numberofjobs | 1 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Pd_Anullation_Nmethoxy_Amides - DOI: 10.19061/iochem-bd-6-343 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/319754