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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Marques Laranjeira, Jorge Diogo | |
| dc.date.accessioned | 2025-11-26T14:20:52Z | - |
| dc.date.available | 2025-11-26T15:20:05.212887+01:00 | |
| dc.date.available | 2025-11-26T14:20:52Z | - |
| dc.date.created | 2025-11-26T15:20:05.212887+01:00 | |
| dc.date.issued | 2025-11-26T15:20:05.212887+01:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/480233 | - |
| dc.description.abstract | Transition state for the cope rearrangement reaction, vibrations calculation and additional downloadable xyz and output files from XP-PCM full optimization (xyz with pressure in the command line) and perturbative approach calculations (data file). | |
| dc.publisher | Donostia International Physics Center | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Density functional calculations | |
| dc.title | TS_Cope_rearrangement | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | RPBEPBE | |
| cml.basisset | DEF2TZVP | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -234.331450133 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C6H10 | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Effect_of_Pressure_on_Molecular_and_Transition-State_Ge-_ometrie | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/480233
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