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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mayer, Paul | |
| dc.date.accessioned | 2025-09-29T18:11:25Z | - |
| dc.date.available | 2025-09-29T20:11:12.185022+02:00 | |
| dc.date.available | 2025-09-29T18:11:25Z | - |
| dc.date.created | 2025-09-29T20:11:12.185022+02:00 | |
| dc.date.issued | 2025-09-29T20:11:12.185022+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/478928 | - |
| dc.description.abstract | TS1-C5H8 | |
| dc.publisher | Universidad Nacional de Cordoba | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-584 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | TS1-C5H8 | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | RB3LYP | |
| cml.basisset | 6-311+G(D,P) | |
| cml.multiplicity | 1 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 0 | |
| cml.energy.value | -390.689827158 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C10H16 | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Terpenepyrolysis - DOI: 10.19061/iochem-bd-6-584 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/478928
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