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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Lee, Arthur | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-11-12T13:50:26Z | - |
| dc.date.available | 2025-03-26T05:27:57Z | - |
| dc.date.created | 2024-11-12T14:50:23.888596+01:00 | - |
| dc.date.issued | 2024-11-12T14:50:23.888596+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/330877 | - |
| dc.description | doubly protonated structure for diaminooctane | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-420 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Diaminoalkane/Doubly_protonated n_8 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-11-12T13:50:25Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 6.0.0 | en |
| cml.program.other | RELEASE | en |
| cml.basisset | def2-TZVPPD | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 2 | en |
| cml.energy.value | -427.43419199914035 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C8H22N2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Diaminoalkane_B12F12(2-)_clusters - DOI: 10.19061/iochem-bd-6-420 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/330877
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