ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Solé-Daura, Albert | - |
| dc.coverage.spatial | ES Tarragona | - |
| dc.date.accessioned | 2024-03-11T13:57:18Z | - |
| dc.date.available | 2024-03-11T13:57:18Z | - |
| dc.date.created | 2024-03-11T14:57:16.886+01:00 | - |
| dc.date.issued | 2024-03-11T14:57:16.886+01:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/1703 | - |
| dc.description | feIII-cl | - |
| dc.publisher | Universitat Rovira i Virgili | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-2-69 | - |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Photocatalysis | - |
| dc.subject | CO2 | - |
| dc.subject | salophen | - |
| dc.subject | CO2RR | - |
| dc.subject | Iron | - |
| dc.title | feIII-cl | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-03-11T13:57:18Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | UB3LYP | en |
| cml.basisset | LANL2DZ 6-31G(D,P) GEN | en |
| cml.multiplicity | 6 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -1614.41007631 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C20H14ClFeN2O2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | fe-salophen - DOI: 10.19061/iochem-bd-2-69 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/1703
Item files in Browse 
HTML5 resume (see conditions inside)