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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ortuño Maqueda, Manuel Angel | |
| dc.date.accessioned | 2025-12-10T09:52:34Z | - |
| dc.date.available | 2026-01-29T11:00:08Z | - |
| dc.date.created | 2025-12-10T10:52:16.920471+01:00 | |
| dc.date.issued | 2025-12-10T10:52:16.920471+01:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/480577 | - |
| dc.description.abstract | TS for benzyl attack | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /Mechanism_aliphatic TS1 | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | EM64L-G16RevC.01 | |
| cml.method | UM062X | |
| cml.basisset | DEF2TZVP GEN | |
| cml.multiplicity | 2 | |
| cml.spintype | Unrestricted | |
| cml.shelltype | open | |
| cml.charge | 1 | |
| cml.energy.value | -754.171146040 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C18H23N | |
| cml.calculationtype | Single point Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | PC-acr-benzyl-imines - DOI: 10.19061/iochem-bd-6-597 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/480577
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