ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Oliveira, Daniel | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-07-04T17:26:14Z | - |
| dc.date.available | 2024-07-04T17:26:14Z | - |
| dc.date.created | 2024-07-04T19:26:11.475468+02:00 | - |
| dc.date.issued | 2024-07-04T19:26:11.475468+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/322293 | - |
| dc.description | non-direct-ortho-TS2-HD-CH3 data | - |
| dc.publisher | Departament of Fundamental Chemistry, Institute of Chemistry, University of São Paulo | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-381 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Hydrogen bonds | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | C-H activation | - |
| dc.title | non-direct-ortho-TS2-HD-CH3 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-07-04T17:26:13Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | EM64L-G16RevC.01 | en |
| cml.method | RM06L | en |
| cml.basisset | DEF2SVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -1649.93065159 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C22H24N4O6Pd | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | C-H_activation_by_NCI - DOI: 10.19061/iochem-bd-6-381 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/322293
Item files in Browse 
HTML5 resume (see conditions inside)