ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Saureu, Sergi | - |
| dc.date.accessioned | 2016-04-05T07:32:27Z | - |
| dc.date.available | 2016-04-05T07:32:27Z | - |
| dc.date.created | 2016-04-05T09:32:25.849+02:00 | - |
| dc.date.issued | 2016-04-05T09:32:25.849+02:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/172 | - |
| dc.description | Optimized structure DFT/PBE0/def2-TZVP of the LS state. | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-2-3 | - |
| dc.rights | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Chapter_5/PBE0_OPT (SCH3)Fe(IV)O(Porph)_LS_PBE0 | - |
| dc.date.updated | 2016-04-05T07:32:27Z | - |
| cml.program.name | TURBOMOLE | en |
| cml.program.version | 6.6 | en |
| cml.method | U-DFT | en |
| cml.basisset | def2-TZVP | en |
| cml.multiplicity | 1 | en |
| cml.charge | -0.000000 | en |
| cml.energy.value | -2764.113887687 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C21H15FeN4OS | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | From Mononuclear to Dinuclear: Magnetic Properties of Transition Metal Complexes - DOI: 10.19061/iochem-bd-2-3 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/172
Item files in Browse 
HTML5 resume (see conditions inside)