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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Garrido Barros, Pablo | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-05-05T20:37:14Z | - |
| dc.date.available | 2024-05-05T20:37:14Z | - |
| dc.date.created | 2024-05-05T22:37:11.131+02:00 | - |
| dc.date.issued | 2024-05-05T22:37:11.131+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/320592 | - |
| dc.description | shell | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation | Journal: Adv. Funct. Mater. | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-360 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | POM_ZrCp_def | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-05-05T20:37:14Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | AM64L-G09RevB.01 | en |
| cml.method | RTPSSTPSS | en |
| cml.basisset | DEF2SVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | -4 | en |
| cml.energy.value | -4412.26410637 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C9H13O39PW11Zr | 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: | ZrMOP-POM - DOI: 10.19061/iochem-bd-6-360 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/320592
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