Referenced by:
Manuscript title: Density functional approximations for consistent spin and oxidation states of oxoiron complexes
Journal: Int. J. Quantum Chem
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Vlahovic, Filip | - |
dc.coverage.spatial | ES Girona Girona | - |
dc.date.accessioned | 2019-11-11T16:55:02Z | - |
dc.date.available | 2019-11-11T16:55:02Z | - |
dc.date.created | 2019-11-11T17:55:00.511+01:00 | - |
dc.date.issued | 2019-11-11T17:55:00.511+01:00 | - |
dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/1170 | - |
dc.description | [FeIII(OH)(H3buea)]– | - |
dc.publisher | Department of Chemistry, IChTM, University of Belgrade, Studentski Trg 12-16, 11001 Belgrade, Serbia | - |
dc.publisher | Faculty of Chemistry, University of Belgrade, Studentski trg 12–16, 11000 Belgrade, Serbia | - |
dc.publisher | Innovation center of the Faculty of Chemistry, University of Belgrade, Studentski trg 12–16, 11000 Belgrade, Serbia | - |
dc.publisher | ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain. | - |
dc.publisher | Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, Facultat de Ciències, 17003 Girona, Spain | - |
dc.relation | Original title: Density functional approximations for consistent spin and oxidation states of oxoiron complexes Journal: Int. J. Quantum Chem | * |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-10 | - |
dc.rights | CC BY 4.0 (c) UdG, 2019 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | Density Functional Approximations | - |
dc.subject | Inorganic Chemistry | - |
dc.subject | High-Valent Metal Complexes | - |
dc.subject | Spin State Energy | - |
dc.title | Complex_3_HS_s12g | - |
dc.type | dataset | - |
dc.date.updated | 2019-11-11T16:55:02Z | - |
cml.program.name | ADF | en |
cml.program.version | 2013 | en |
cml.program.other | 01 | en |
cml.method | DFT | en |
cml.basisset | TZ2P | en |
cml.multiplicity | 6 | en |
cml.spintype | UNrestricted | en |
cml.charge | -1 | en |
cml.formula.generic | C21H43FeN7O4 | en |
cml.calculationtype | Single point Quild | en |
cml.hassolvent | true | en |
cml.hasvibrationalfrequencies | false | en |
cml.numberofjobs | 3 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Oxoiron - DOI: 10.19061/iochem-bd-4-10 |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/1170