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Referenced by:
Manuscript title: GARLEEK: Adding an Extra Flavor to ONIOM
Journal: J. Comput. Chem.
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Funes-Ardoiz, Ignacio | - |
| dc.date.accessioned | 2018-09-06T09:44:41Z | - |
| dc.date.available | 2018-09-06T09:44:41Z | - |
| dc.date.created | 2018-09-06T11:44:39.619+02:00 | - |
| dc.date.issued | 2018-09-06T11:44:39.619+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/13335 | - |
| dc.description | ONIOM(wB97xD:UFF) calculation of molecule 2 | - |
| dc.publisher | Universitat Autònoma de Barcelona | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: GARLEEK: Adding an Extra Flavor to ONIOM Journal: J. Comput. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-98 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Programming | - |
| dc.subject | DFT | - |
| dc.subject | Python | - |
| dc.subject | ONIOM | - |
| dc.subject | QMMM | - |
| dc.title | 2_ONIOM_UFF | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-09-06T09:44:41Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | AM64L-G16RevA.03 | en |
| cml.method | ONIOM | en |
| cml.method | wB97XD | en |
| cml.method | UFF | en |
| cml.basisset | LANL2DZ | en |
| cml.basisset | 6-31G* | en |
| cml.multiplicity | 1 | en |
| cml.multiplicity | 1 | en |
| cml.multiplicity | 1 | en |
| cml.spintype | en | |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.charge | 0 | en |
| cml.charge | 0 | en |
| cml.energy.value | -1350.86233600 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C42H73P2ReSi2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | GARLEEK: Adding an Extra Flavor to ONIOM - DOI: 10.19061/iochem-bd-1-98 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/13335
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