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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Griffin, Loebsack | |
| dc.date.accessioned | 2025-11-05T19:11:45Z | - |
| dc.date.available | 2025-11-05T20:11:28.043365+01:00 | |
| dc.date.available | 2025-11-05T19:11:45Z | - |
| dc.date.created | 2025-11-05T20:11:28.043365+01:00 | |
| dc.date.issued | 2025-11-05T20:11:28.043365+01:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/479652 | - |
| dc.description.abstract | OPT&Freq (wB97X-D3BJ TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG) | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-599 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | Isomer_3 | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.0 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-TZVPP | |
| cml.basisset | def2/J | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 1 | |
| cml.energy.value | -630.82343682044018 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C9H12NO3 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | The Product of NH3 Loss from Gas Phase Protonated Tyrosine - DOI: 10.19061/iochem-bd-6-599 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/479652
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