Code snippets
Referenced by:
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.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-12-11T14:03:23Z | - |
| dc.date.available | 2023-12-11T14:03:23Z | - |
| dc.date.created | 2023-12-11T15:03:20.798+01:00 | - |
| dc.date.issued | 2023-12-11T15:03:20.798+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/314915 | - |
| dc.description | geometry optimization | - |
| dc.publisher | University of Bergen | - |
| 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.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 | Ruthenium | - |
| dc.subject | Metathesis | - |
| dc.subject | Olefin metathesis | - |
| dc.title | /GeomOpt_OLYP_SMDbenzene A15 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-12-11T14:03:23Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RHF | en |
| cml.method | ROLYP | en |
| cml.basisset | LANL2MB LANL2DZ | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1323.8600492 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C28H40Cl2N2Ru | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 4 | 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/100/314915
Item files in Browse 
HTML5 resume (see conditions inside)