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Manuscript title: Automated de Novo Design of Olefin Metathesis Catalysts: Computational and Experimental Analysis of a Simple Thermodynamic Design Criterion
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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 | 2023-10-06T07:14:54Z | - |
dc.date.available | 2023-10-06T07:14:54Z | - |
dc.date.created | 2023-10-06T09:14:52.016+02:00 | - |
dc.date.issued | 2023-10-06T09:14:52.016+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/311972 | - |
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 Ru8_21_CH2O_PR2 | - |
dc.type | dataset | - |
dc.date.updated | 2023-10-06T07:14:54Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 09 | en |
cml.program.other | EM64L-G09RevD.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 | en |
cml.spintype | Restricted Restricted Restricted | en |
cml.shelltype | Closed | en |
cml.charge | 0 | en |
cml.energy.value | -1816.4193081 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C31H42Cl2N2O5Ru | 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/100/311972