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Referenced by:
Manuscript title: GARLEEK: Adding an Extra Flavor to ONIOM
Journal: J. Comput. Chem.
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Funes-Ardoiz, Ignacio | - |
dc.date.accessioned | 2018-09-06T09:44:53Z | - |
dc.date.available | 2018-09-06T09:44:53Z | - |
dc.date.created | 2018-09-06T11:44:51.883+02:00 | - |
dc.date.issued | 2018-09-06T11:44:51.883+02:00 | - |
dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/13338 | - |
dc.description | Garleek ONIOM(wB97xD:MM3) calculation of molecule 1 | - |
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 | 1_Garleek_MM3 | - |
dc.type | dataset | - |
dc.date.updated | 2018-09-06T09:44:53Z | - |
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 | --mm | en |
cml.method | 'qmm | 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 | -1350.87027843 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C48H65P2ReSi2 | 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/100/13338