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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Funes, Ignacio | |
| dc.date.accessioned | 2025-09-02T07:26:41Z | - |
| dc.date.available | 2025-12-09T08:40:16Z | - |
| dc.date.created | 2025-09-02T09:26:04.914484+02:00 | |
| dc.date.issued | 2025-09-02T09:26:04.914484+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/474016 | - |
| dc.description.abstract | 2TS_HAT_3o | |
| dc.publisher | Instituto de Investigación Química de la Universidad de La Rioja (IQUR) | |
| dc.relation | Journal: Synthesis | |
| dc.relation.ispartof | Synthesis | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-571 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | DFT calculations | |
| dc.subject | reaction mechanisms | |
| dc.title | /3rd_Condensation 2TS_HAT_3o | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | UM06 | |
| cml.method | UM062X | |
| cml.method | UPBE1PBE | |
| cml.basisset | 6-31+G(D,P) 6-311++G(3D,2P) | |
| cml.multiplicity | 2 | |
| cml.spintype | Unrestricted Unrestricted Unrestricted | |
| cml.shelltype | open | |
| cml.charge | 0 | |
| cml.energy.value | -2604.5535677 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C43H78BN4O9 | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 5 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Synthesis_2025_boron - DOI: 10.19061/iochem-bd-6-571 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/474016
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