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Manuscript title: Global Kinetic-Thermodynamic Responses: Derivation of a General Non-Linear Equation and Demonstrations on Chemical Reactions
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Garcia Padilla, Eduardo | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2025-02-03T11:38:48Z | - |
| dc.date.available | 2025-02-05T12:43:23Z | - |
| dc.date.created | 2025-02-03T12:38:46.879451+01:00 | - |
| dc.date.issued | 2025-02-03T12:38:46.879451+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/338231 | - |
| dc.description | prod0-2beckm | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.publisher | Max-Planck-Institut für Kohlenforschung | - |
| dc.relation | Original title: Global Kinetic-Thermodynamic Responses: Derivation of a General Non-Linear Equation and Demonstrations on Chemical Reactions | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-443 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Vinyl cations | - |
| dc.subject | Hydride shift | - |
| dc.subject | Beckmann rearrangement | - |
| dc.subject | Kinetic-thermodynamic relationship | - |
| dc.title | prod0-2beckm | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-02-03T11:38:48Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RwB97XD | en |
| cml.basisset | 6-31+G(D,P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 1 | en |
| cml.energy.value | -172.334325655 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C3H6N | 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: | GlobalKineticThermodynamicResponses - DOI: 10.19061/iochem-bd-6-443 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/338231
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