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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Lamsabhi, Al Mokhtar | |
| dc.contributor.author | Yáñez, Manuel | |
| dc.date.accessioned | 2026-06-18T15:30:48Z | - |
| dc.date.available | 2026-06-18T15:30:25.452543Z | |
| dc.date.available | 2026-06-18T15:30:48Z | - |
| dc.date.created | 2026-06-18T15:30:25.452543Z | |
| dc.date.issued | 2026-06-18T15:30:25.452543Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/496703 | - |
| dc.description.abstract | CONF269_orca | |
| dc.description.sponsorship | Universidad Autónoma de Madrid | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-672 | - |
| dc.relation.isreferencedby | PID2023-150717NB-I00 | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | BF3 Solvation | |
| dc.title | /15H2O/14H2OBF3OH/water CONF269_orca | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 5.0.4 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | cpcm | |
| cml.multiplicity | 1 | |
| cml.multiplicity | 1 | |
| cml.multiplicity | 1 | |
| cml.multiplicity | 1 | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.spintype | Restricted | |
| cml.spintype | Restricted | |
| cml.spintype | Restricted | |
| cml.spintype | Restricted | |
| cml.charge | -1 | |
| cml.charge | -1 | |
| cml.charge | -1 | |
| cml.charge | -1 | |
| cml.charge | -1 | |
| cml.energy.value | -1467.89349124 | |
| cml.energy.value | -1467.89348179 | |
| cml.energy.value | -1467.89350084 | |
| cml.energy.value | -1467.89351116 | |
| cml.energy.value | -1467.89350517 | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.formula.generic | H29BF3O15 | |
| cml.formula.generic | H29BF3O15 | |
| cml.formula.generic | H29BF3O15 | |
| cml.formula.generic | H29BF3O15 | |
| cml.formula.generic | H29BF3O15 | |
| cml.calculationtype | Single point | |
| cml.calculationtype | Single point | |
| cml.calculationtype | Single point | |
| cml.calculationtype | Single point | |
| cml.calculationtype | Single point | |
| cml.hassolvent | true | |
| cml.hassolvent | true | |
| cml.hassolvent | true | |
| cml.hassolvent | true | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 5 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | BF3-solvation - DOI: 10.19061/iochem-bd-6-672 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/496703
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