ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Searching for hidden descriptors in the metal-ligand bond through statistical analysis of DFT results
Journal: Inorg. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Besora, Maria | - |
| dc.date.accessioned | 2018-11-08T09:41:55Z | - |
| dc.date.available | 2018-11-08T09:41:55Z | - |
| dc.date.created | 2018-11-08T10:41:54.479+01:00 | - |
| dc.date.issued | 2018-11-08T10:41:54.479+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/14096 | - |
| dc.description | aq-tiofenofecl3-bai_newfix3freq | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Searching for hidden descriptors in the metal-ligand bond through statistical analysis of DFT results Journal: Inorg. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-105 | - |
| 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.title | /water/complexes aq-tiofenofecl3-bai_newfix3freq | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-11-08T09:41:55Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | 6-31+g* | en |
| cml.basisset | sdd | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.energy.value | -2057.9044757 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C4H4Cl3FeS | 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: | Searching for Hidden Descriptors in the Metal−Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results - DOI: 10.19061/iochem-bd-1-105 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/14096
Item files in Browse 
HTML5 resume (see conditions inside)