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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Hölter, Niklas | |
| dc.date.accessioned | 2025-09-29T11:33:00Z | - |
| dc.date.available | 2025-09-29T13:32:34.389018+02:00 | |
| dc.date.available | 2025-09-29T11:33:00Z | - |
| dc.date.created | 2025-09-29T13:32:34.389018+02:00 | |
| dc.date.issued | 2025-09-29T13:32:34.389018+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/478877 | - |
| dc.description.abstract | Optimization and high precision frequency calculation for initializing the MD simulation of 1a using milo | |
| dc.publisher | Institute of Organic Chemistry, University of Münster | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-583 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Housane | |
| dc.subject | EnT | |
| dc.subject | Energy Transfer | |
| dc.subject | Energy Transfer Catalysis | |
| dc.title | 1a_MD_Initialization | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | RM062X | |
| cml.basisset | 6-311++G(D,P) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -654.131256754 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C13H14O2 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Computational Data for EnT-photocatalzyed synthesis of housanes by intramolecular [2+2] cycloaddition - DOI: 10.19061/iochem-bd-6-583 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/478877
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