ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Garrido Barros, Pablo | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-12-10T17:43:39Z | - |
| dc.date.available | 2025-04-02T16:30:19Z | - |
| dc.date.created | 2024-12-10T18:43:36.531241+01:00 | - |
| dc.date.issued | 2024-12-10T18:43:36.531241+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/337130 | - |
| dc.description | 1-NH2 with Licoordinated by the amino group in water | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-432 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | ZrNH2_IV_OH_LicoordporN2_water | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-12-10T17:43:39Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | AM64L-G09RevB.01 | en |
| cml.method | RTPSSTPSS | en |
| cml.basisset | SVP | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.energy.value | -13410.0306026 | en |
| cml.energy.units | Eh | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | ZrMOP-NH2-Li - DOI: 10.19061/iochem-bd-6-432 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/337130
Item files in Browse 
HTML5 resume (see conditions inside)