Code snippets
Referenced by:
Manuscript title: Homogeneous Reforming of Aqueous Ethylene Glycol to Glycolic Acid and Pure Hydrogen Catalyzed by Pincer‐Ruthenium Complexes Capable of Metal‐Ligand Cooperation
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | von Wolff, Niklas | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2020-11-19T16:29:12Z | - |
| dc.date.available | 2020-12-28T21:00:31Z | - |
| dc.date.created | 2020-11-19T17:29:10.371+01:00 | - |
| dc.date.issued | 2020-11-19T17:29:10.371+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/195064 | - |
| dc.description | opt+freq | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation | Original title: Homogeneous Reforming of Aqueous Ethylene Glycol to Glycolic Acid and Pure Hydrogen Catalyzed by Pincer‐Ruthenium Complexes Capable of Metal‐Ligand Cooperation DOI: 10.1002/chem.202005450 | * |
| dc.relation.uri | http://dx.doi.org/10.1002/chem.202005450 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | TS4BBn | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-11-19T16:29:12Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevB.01 | en |
| cml.method | RM06L | en |
| cml.basisset | DEF2TZVP DEF2TZVP/W06 | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1823.35744249 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C25H39N2O4PRu | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Homogeneous_Reforming_of_Aqueous_Ethylene_Glycol - DOI: 10.19061/iochem-bd-6-66 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/195064
Item files in Browse 
HTML5 resume (see conditions inside)