ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ortuño Maqueda, Manuel Angel | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-11-28T12:21:19Z | - |
| dc.date.available | 2025-03-11T08:48:39Z | - |
| dc.date.created | 2024-11-28T13:21:16.252815+01:00 | - |
| dc.date.issued | 2024-11-28T13:21:16.252815+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/331017 | - |
| dc.description | Proton transfer from C to mu3-O | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-425 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Nodes TS6-7 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-11-28T12:21:18Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RM06L | 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 | -4197.71367652 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C39H38O32Zr6 | en |
| cml.calculationtype | Single point Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Aldol_UiO-66 - DOI: 10.19061/iochem-bd-6-425 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/331017
Item files in Browse 
HTML5 resume (see conditions inside)