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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Narayanan S J, Jishnu | |
| dc.contributor.author | Major, Dan Thomas | |
| dc.date.accessioned | 2026-04-09T07:27:32Z | - |
| dc.date.available | 2026-09-27T05:11:54Z | - |
| dc.date.created | 2026-04-09T07:27:23.98764Z | |
| dc.date.issued | 2026-04-09T07:27:23.98764Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/492722 | - |
| dc.description.abstract | tsopt | |
| 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 | /optimization_TS tsopt_I4_I4na | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.1 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-SVP | |
| cml.basisset | def2/J | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 1 | |
| cml.energy.value | -780.76664372839900 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C20H33 | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | ent-CPP_to_5-rosanol_reaction_mechanism | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/492722
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