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Manuscript title: Benchmarking DFT Calculations of 1H and 13C Chemical Shifts in Monosubstituted Ferrocenes
Journal: Int. J. Quantum Chem
DOI: 10.1002/qua.26456
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Chamkin, Aleksandr | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2020-06-08T06:33:55Z | - |
| dc.date.available | 2020-06-08T06:33:55Z | - |
| dc.date.created | 2020-06-08T08:33:52.557+02:00 | - |
| dc.date.issued | 2020-06-08T08:33:52.557+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/194643 | - |
| dc.description | B3LYP-optimized 4-iodophenylferrocene | - |
| dc.publisher | A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences | - |
| dc.relation | Original title: Benchmarking DFT Calculations of 1H and 13C Chemical Shifts in Monosubstituted Ferrocenes DOI: 10.1002/qua.26456 Journal: Int. J. Quantum Chem | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-39 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/qua.26456 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | ferrocene | - |
| dc.title | e_B3LYP | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-06-08T06:33:55Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevE.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | DEF2TZVPP DEF2TZVPP/FIT | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -2179.37060999 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C16H13IFe | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Substituted Ferrocenes - DOI: 10.19061/iochem-bd-6-39 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/194643
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