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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Avivi, Yuval | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-09-10T10:40:26Z | - |
| dc.date.available | 2024-11-03T10:00:09Z | - |
| dc.date.created | 2024-09-10T12:40:23.323397+02:00 | - |
| dc.date.issued | 2024-09-10T12:40:23.323397+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/328317 | - |
| dc.description | optimization using M062X/6-311+g(d,p) | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /DFT/singlet CDE_singlet | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-09-10T10:40:25Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | UM062X | en |
| cml.basisset | 6-311+G(D,P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -272.584546645 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C7H10 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Spiroheptadiyl_Rearrangements - DOI: 10.19061/iochem-bd-6-400 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/328317
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