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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ortuño Maqueda, Manuel Angel | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-05-24T07:02:54Z | - |
| dc.date.available | 2025-01-30T13:28:22Z | - |
| dc.date.created | 2024-05-24T09:02:49.166+02:00 | - |
| dc.date.issued | 2024-05-24T09:02:49.166+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/321111 | - |
| dc.description | Transition state for barrier height BH4 (nucleophilic attack) on node M2 at M06 level | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-367 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Barrier_Height_M2 Defect_OH_DMMP_TS4 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-05-24T07:02:53Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RM06 | en |
| cml.basisset | DEF2TZVP DEF2SVP GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -4650.97417679 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C38H41O34PZr6 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | SQM_UiO-66 - DOI: 10.19061/iochem-bd-6-367 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/321111
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