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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Poddar, Arpita | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-10-13T18:51:02Z | - |
| dc.date.available | 2022-10-13T18:51:02Z | - |
| dc.date.created | 2022-10-13T20:50:59.099+02:00 | - |
| dc.date.issued | 2022-10-13T20:50:59.099+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/248603 | - |
| dc.description | Optimized structure of (HF)2C60 (L shaped) | - |
| dc.publisher | IIT Kharagpur, IIT Roorkee | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-181 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | Behavior_of_HF_and_(HF)_2_inside_a_fullerene_cage__A_benchmarkin | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-10-13T18:51:02Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | EM64L-G16RevB.01 | en |
| cml.method | RPBEPBE | en |
| cml.basisset | DEF2SVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -2482.48245623 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C60H2F2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | HF@C60_and_(HF)2@C60 - DOI: 10.19061/iochem-bd-6-181 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/248603
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