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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mulks, Florian | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-01-04T13:47:18Z | - |
| dc.date.available | 2024-07-08T18:49:07Z | - |
| dc.date.created | 2024-01-04T14:47:16.554+01:00 | - |
| dc.date.issued | 2024-01-04T14:47:16.554+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/315248 | - |
| dc.description | R hemiketal def2-TZVPP | - |
| dc.publisher | Institute of Organic Chemistry, RWTH Aachen University, Landoltweg 1, Germany | - |
| dc.relation | Original title: Hard and Soft Electrons and Holes DOI: 10.1016/j.chempr.2024.06.013 Journal: Chem | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-328 | - |
| dc.relation.uri | http://dx.doi.org/10.1016/j.chempr.2024.06.013 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | HSAB | - |
| dc.subject | Lewis acids | - |
| dc.subject | Basicity | - |
| dc.subject | Lewis bases | - |
| dc.subject | Concept | - |
| dc.subject | Acidity | - |
| dc.subject | Reactivity | - |
| dc.title | enfumafungine_R-2e | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-01-04T13:47:18Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.3 | en |
| cml.program.other | RELEASE | en |
| cml.basisset | def2-TZVPP | en |
| cml.basisset | def2-TZVPP/C | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 2 | en |
| cml.energy.value | -2304.43074634 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C38H60O11 | 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: | Computational Data for Hard and Soft Electrons and Holes - DOI: 10.19061/iochem-bd-6-328 | |
Please use this identifier to cite or link to this item:
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