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Manuscript title: Automated de Novo Design of Olefin Metathesis Catalysts: Computational and Experimental Analysis of a Simple Thermodynamic Design Criterion
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Foscato, Marco | - |
| dc.contributor.author | Giovanni, Occhipinti | - |
| dc.contributor.author | Sondre H., Hopen Eliasson | - |
| dc.contributor.author | Vidar R., Jensen | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-10-06T07:16:31Z | - |
| dc.date.available | 2023-10-06T07:16:31Z | - |
| dc.date.created | 2023-10-06T09:16:28.546+02:00 | - |
| dc.date.issued | 2023-10-06T09:16:28.546+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/311995 | - |
| dc.description | geometry optimization followed by single point energy | - |
| dc.publisher | University of Bergen (Norway) | - |
| dc.relation | Original title: Automated de Novo Design of Olefin Metathesis Catalysts: Computational and Experimental Analysis of a Simple Thermodynamic Design Criterion DOI: 10.1021/acs.jcim.3c01649 | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-292 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.jcim.3c01649 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Ligand design | - |
| dc.subject | Ruthenium | - |
| dc.subject | Metathesis | - |
| dc.subject | Carbene ligands | - |
| dc.subject | Olefin metathesis | - |
| dc.title | /GeomOpt_OLYP_SP_B3LYP Ru9_8_PR2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-10-06T07:16:30Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 03 | en |
| cml.program.other | EM64L-G03RevE.01 | en |
| cml.method | RHF | en |
| cml.method | ROLYP | en |
| cml.method | RB3LYP | en |
| cml.basisset | LANL2MB LANL2DZ LANL2DZ/AUTO GENECP | en |
| cml.multiplicity | 1 1 1 1 1 1 | en |
| cml.spintype | Restricted Restricted Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 0 0 0 0 0 | en |
| cml.energy.value | -2157.6640255 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C34H44Cl2N2O8Ru | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 8 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | RuC_design - DOI: 10.19061/iochem-bd-6-292 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/311995
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