Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mounssef Júnior, Bassim | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-06-16T18:14:43Z | - |
| dc.date.available | 2023-06-16T18:14:43Z | - |
| dc.date.created | 2023-06-16T20:14:41.09+02:00 | - |
| dc.date.issued | 2023-06-16T20:14:41.09+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/303639 | - |
| dc.description | crcr_ba_ms0 | - |
| dc.publisher | Chemistry Institute of the University of São Paulo | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS crcr_ba_ms0 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-06-16T18:14:43Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.2 | en |
| cml.program.other | RELEASE | en |
| cml.method | DFT | en |
| cml.basisset | def2-svp | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -15371.57123576 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H28Al2Cr2O70Si26 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | SCREENING_M2M_CHA_SI | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/303639
Item files in Browse 
HTML5 resume (see conditions inside)