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Manuscript title: Global Kinetic-Thermodynamic Responses: Derivation of a General Non-Linear Equation and Demonstrations on Chemical Reactions
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Garcia Padilla, Eduardo | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2025-03-21T09:34:24Z | - |
| dc.date.available | 2025-03-21T09:34:24Z | - |
| dc.date.created | 2025-03-21T10:34:21.989025+01:00 | - |
| dc.date.issued | 2025-03-21T10:34:21.989025+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/396106 | - |
| dc.description | TSCD13 | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.publisher | Max-Planck-Institut fuer Kohlenforschung | - |
| dc.relation | Original title: Global Kinetic-Thermodynamic Responses: Derivation of a General Non-Linear Equation and Demonstrations on Chemical Reactions | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Cyclization | - |
| dc.subject | Reactivity theory | - |
| dc.subject | Gold catalysis | - |
| dc.subject | Carbocations | - |
| dc.title | TSCD13 | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-03-21T09:34:23Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 6.0.x | en |
| cml.program.other | STABLE | en |
| cml.basisset | def2-svp | en |
| cml.basisset | autoaux | en |
| cml.basisset | def2-TZVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 1 | en |
| cml.energy.value | -1173.71817852577942 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C16H21AuOP | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | 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/100/396106
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