ioChem-BD Browse module - Item page
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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Besalú-Sala, Pau | - |
dc.coverage.spatial | ES Girona | - |
dc.date.accessioned | 2021-12-15T09:30:42Z | - |
dc.date.available | 2021-12-15T09:30:42Z | - |
dc.date.created | 2021-12-15T10:30:41.22+01:00 | - |
dc.date.issued | 2021-12-15T10:30:41.22+01:00 | - |
dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/3562 | - |
dc.description | III_doublet_mecp | - |
dc.publisher | Catalan Institution for Research and Advanced Studies (ICREA), Passeig Lluïs Companys, 23, 08010, Barcelona, Spain. | - |
dc.publisher | Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Avinguda Països Catalans 16, 43007 Tarragona, Spain. | - |
dc.publisher | Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, Girona E-17003, Catalonia, Spain. | - |
dc.publisher | Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States. | - |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-36 | - |
dc.rights | CC BY 4.0 (c) UdG, 2021 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | Water chemistry | - |
dc.subject | Heterogeneous catalysis | - |
dc.subject | Kinetics | - |
dc.subject | Iron | - |
dc.title | IIId_mecp | - |
dc.type | dataset | - |
dc.date.updated | 2021-12-15T09:30:42Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | ES64L-G16RevA.03 | en |
cml.method | UB3LYP | en |
cml.basisset | 6-31G(D) | en |
cml.multiplicity | 2 | en |
cml.spintype | Unrestricted | en |
cml.shelltype | open | en |
cml.charge | 2 | en |
cml.energy.value | -2488.8132836 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C20H31HeN4O3 | en |
cml.calculationtype | Single point Structure | en |
cml.hassolvent | true | en |
cml.hasvibrationalfrequencies | false | en |
cml.numberofjobs | 1 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | OKIE - DOI: 10.19061/iochem-bd-4-36 |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/3562