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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ieritano, Christian | |
| dc.date.accessioned | 2025-06-12T13:27:45Z | - |
| dc.date.available | 2025-06-12T15:26:34.516704+02:00 | |
| dc.date.available | 2025-06-12T13:27:45Z | - |
| dc.date.created | 2025-06-12T15:26:34.516704+02:00 | |
| dc.date.issued | 2025-06-12T15:26:34.516704+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/451623 | - |
| dc.description.abstract | OptFreq | |
| dc.publisher | WaterFEL Free Electron Laser Laboratory | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Opioids | |
| dc.subject | Franck-Condon | |
| dc.subject | Fentanyl | |
| dc.subject | Mircosolvation | |
| dc.title | /Bare_ion/piperidine-N-prot/DFT_OptFreq Furanylfentanyl_Nprot | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.1 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-TZVPP | |
| cml.basisset | def2/J | |
| cml.multiplicity | 1 | |
| cml.multiplicity | 1 | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.spintype | Restricted | |
| cml.spintype | Restricted | |
| cml.charge | 1 | |
| cml.charge | 1 | |
| cml.charge | 1 | |
| cml.energy.value | -1190.25455051906465 | |
| cml.energy.value | -1190.25454984981707 | |
| cml.energy.value | -1183.39880813211903 | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.formula.generic | C24H27N2O2 | |
| cml.formula.generic | C24H27N2O2 | |
| cml.formula.generic | C24H27N2O2 | |
| cml.calculationtype | Geometry optimization | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hassolvent | false | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 3 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Fentanyl_Protomers - DOI: 10.19061/iochem-bd-6-538 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/451623
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