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Manuscript title: Heptacoordinated W(IV) Cyanido Supramolecular Complex Trapped by Photolysis of a [W(CN)6(bpy)]2-/Zn2+ System
Journal: Cryst. Growth Des.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mariusz, Radon | - |
| dc.date.accessioned | 2020-06-01T17:13:01Z | - |
| dc.date.available | 2020-06-01T17:13:01Z | - |
| dc.date.created | 2020-06-01T19:13:00.523+02:00 | - |
| dc.date.issued | 2020-06-01T19:13:00.523+02:00 | - |
| dc.identifier.uri | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/59 | - |
| dc.description | [W(CN)5(OH)(H2O)](2-), S=1 for spin-correction to BS solution, pentabpy, PBE0/def2-TZVP, | - |
| dc.publisher | Jagiellonian University | - |
| dc.relation | Original title: Heptacoordinated W(IV) Cyanido Supramolecular Complex Trapped by Photolysis of a [W(CN)6(bpy)]2-/Zn2+ System DOI: 10.1021/acs.cgd.0c00966 Journal: Cryst. Growth Des. | * |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.cgd.0c00966 | * |
| dc.rights | CC BY 4.0 (c) Jagiellonian University, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Tungsten | - |
| dc.subject | Cyanides | - |
| dc.title | /w_cn5_oh_oh2 PBE0_S_pentabpy_Tcorr | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-06-01T17:13:01Z | - |
| cml.program.name | TURBOMOLE | en |
| cml.program.version | 7.4.1 | en |
| cml.method | U-DFT | en |
| cml.basisset | def2-TZVP | en |
| cml.multiplicity | -1 | en |
| cml.charge | -2.000000 | en |
| cml.energy.value | -683.5304229162 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C5H3N5O2W | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | pentabpy | |
Please use this identifier to cite or link to this item:
https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/59
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