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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Zhang, Xun | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2025-01-22T10:23:05Z | - |
| dc.date.available | 2025-01-22T10:23:05Z | - |
| dc.date.created | 2025-01-22T11:23:02.584005+01:00 | - |
| dc.date.issued | 2025-01-22T11:23:02.584005+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/337435 | - |
| dc.description | The structure optimization of 3PBA-Al complex | - |
| dc.publisher | Ganjiang Innovation Academy, Chinese Academy of Sciences, Ganzhou 341000, China | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-438 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | 3PBA-Al | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-01-22T10:23:05Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RPBE1PBE | en |
| cml.basisset | GENECP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -3336.64232954 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C24H48AlO15P3 | 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: | PBA_modifized - DOI: 10.19061/iochem-bd-6-438 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/337435
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