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Manuscript title: Integrating Computational Chemistry and Ion Mobility Spectrometry into Non-Targeted Analysis Workflows for the Structural Elucidation of Emerging PFAS
Journal: J. Am. Soc. Mass. Spectrom.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Armentrout, Peter | |
| dc.contributor.author | Ieritano, Christian | |
| dc.contributor.author | Dodds, James | |
| dc.contributor.author | Hopkins, Scott | |
| dc.contributor.author | Baker, Erin | |
| dc.contributor.author | Fry, Allison | |
| dc.date.accessioned | 2026-07-03T15:57:41Z | - |
| dc.date.available | 2026-07-03T15:57:36.779342Z | |
| dc.date.available | 2026-07-03T15:57:41Z | - |
| dc.date.created | 2026-07-03T15:57:36.779342Z | |
| dc.date.issued | 2026-07-03T15:57:36.779342Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/500822 | - |
| dc.description.abstract | DFT_OptFreq_CCSDT | |
| dc.description.sponsorship | NIH National Institute of Environmental Health Sciences | |
| dc.description.sponsorship | Canada Foundation for Innovation | |
| dc.description.sponsorship | Natural Sciences and Engineering Research Council of Canada | |
| dc.description.sponsorship | University of Waterloo | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.description.sponsorship | National Science Foundation | |
| dc.description.sponsorship | University of Utah | |
| dc.description.sponsorship | University of North Carolina at Chapel Hill | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation | Original title: Integrating Computational Chemistry and Ion Mobility Spectrometry into Non-Targeted Analysis Workflows for the Structural Elucidation of Emerging PFAS Journal: J. Am. Soc. Mass. Spectrom. | |
| dc.relation.ispartof | J. Am. Soc. Mass. Spectrom. | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-679 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | PFAS | |
| dc.title | /PFCA PFHpA (Decarboxylated) | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.1.0 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-TZVPPD | |
| 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 | -1526.65465770252877 | |
| cml.energy.value | -1526.66031192091327 | |
| cml.energy.value | -1520.52125471055979 | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.formula.generic | C6F13 | |
| cml.formula.generic | C6F13 | |
| cml.formula.generic | C6F13 | |
| cml.calculationtype | Geometry optimization | |
| cml.calculationtype | Single point 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: | Computational_PFAS_Data - DOI: 10.19061/iochem-bd-6-679 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/500822
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