ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Lamsabhi, Al Mokhtar | |
| dc.contributor.author | Yáñez, Manuel | |
| dc.date.accessioned | 2026-06-18T15:44:10Z | - |
| dc.date.available | 2026-06-18T15:43:59.094686Z | |
| dc.date.available | 2026-06-18T15:44:10Z | - |
| dc.date.created | 2026-06-18T15:43:59.094686Z | |
| dc.date.issued | 2026-06-18T15:43:59.094686Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/498442 | - |
| dc.description.abstract | CONF58_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 | /6H2O/6Agua-BF3/basicity/gas CONF58_orca | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 5.0.3 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.multiplicity | 1 | |
| cml.multiplicity | 1 | |
| cml.multiplicity | 1 | |
| cml.multiplicity | 1 | |
| 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.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.charge | 1 | |
| cml.charge | 1 | |
| cml.charge | 1 | |
| cml.charge | 1 | |
| cml.energy.value | -782.04913569 | |
| cml.energy.value | -782.04915003 | |
| cml.energy.value | -782.04917009 | |
| cml.energy.value | -782.04895663 | |
| cml.energy.value | -782.04917229 | |
| cml.energy.value | -782.04922936 | |
| cml.energy.value | -782.04910723 | |
| cml.energy.value | -782.04910227 | |
| cml.energy.value | -782.04911543 | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.formula.generic | H13BF3O6 | |
| cml.formula.generic | H13BF3O6 | |
| cml.formula.generic | H13BF3O6 | |
| cml.formula.generic | H13BF3O6 | |
| cml.formula.generic | H13BF3O6 | |
| cml.formula.generic | H13BF3O6 | |
| cml.formula.generic | H13BF3O6 | |
| cml.formula.generic | H13BF3O6 | |
| cml.formula.generic | H13BF3O6 | |
| cml.calculationtype | Single point | |
| cml.calculationtype | Single point | |
| cml.calculationtype | Single point | |
| cml.calculationtype | Single point | |
| cml.calculationtype | Single point | |
| cml.calculationtype | Single point | |
| cml.calculationtype | Single point | |
| cml.calculationtype | Single point | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hassolvent | false | |
| cml.hassolvent | false | |
| cml.hassolvent | false | |
| cml.hassolvent | false | |
| cml.hassolvent | false | |
| cml.hassolvent | false | |
| cml.hassolvent | false | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 9 | |
| 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/100/498442
Item files in Browse 
HTML5 resume (see conditions inside)