Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Alves, Erick | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-02-28T14:06:05Z | - |
| dc.date.available | 2024-04-23T14:55:45Z | - |
| dc.date.created | 2024-02-28T15:06:02.436+01:00 | - |
| dc.date.issued | 2024-02-28T15:06:02.436+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/319714 | - |
| dc.description | p-CN Substrate 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_p_CN | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-02-28T14:06:04Z | - |
| 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 | -803.2184917 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C14H16N2O2 | 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/100/319714
Item files in Browse 
HTML5 resume (see conditions inside)