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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ross, Alicia | |
| dc.date.accessioned | 2026-03-31T23:28:49Z | - |
| dc.date.available | 2026-03-31T23:28:43.514134Z | |
| dc.date.available | 2026-03-31T23:28:49Z | - |
| dc.date.created | 2026-03-31T23:28:43.514134Z | |
| dc.date.issued | 2026-03-31T23:28:43.514134Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/492355 | - |
| dc.description.abstract | NMR | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /NMR Conformer_6 | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevA.03 | |
| cml.method | RmPW1PW91 | |
| cml.basisset | 6-311+G(2D,P) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -857.8823525 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C20H34O | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Maize KSL1 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/492355
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