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Referenced by:
Manuscript title: Tunneling splitting energy vs. tunneling rate constant: An empirical computational corroboration
Journal: Chem. Phys. Lett.
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Rodriguez, Sindy | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-08-12T14:37:33Z | - |
| dc.date.available | 2025-01-29T09:20:48Z | - |
| dc.date.created | 2024-08-12T16:37:30.180743+02:00 | - |
| dc.date.issued | 2024-08-12T16:37:30.180743+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/328050 | - |
| dc.description | Transition State Symmetry C2v | - |
| dc.publisher | Ben-Gurion University of the Negev, Beer-Sheva 841051, Israel | - |
| dc.relation | Original title: Tunneling splitting energy vs. tunneling rate constant: An empirical computational corroboration DOI: 10.1016/j.cplett.2025.141890 Journal: Chem. Phys. Lett. | * |
| dc.relation.uri | http://dx.doi.org/10.1016/j.cplett.2025.141890 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Tunneling Splitting | - |
| dc.title | /HP HP_TS | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-08-12T14:37:33Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RM062X | en |
| cml.basisset | DEF2TZVP | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | Version=ES64L-G16RevC.01 | en |
| cml.energy.value | -650.659238822 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C13H8O2 | 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: | Tunnelling_Splitting_SI | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/328050
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