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Referenced by:
Manuscript title: First-Principles Modeling of Preferential Solvation in Mixed-Modifier Differential Mobility Spectrometry
Journal: J. Am. Soc. Mass. Spectrom.
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Haack, Alexander | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2023-03-07T13:30:01Z | - |
dc.date.available | 2023-06-01T17:02:25Z | - |
dc.date.created | 2023-03-07T14:29:59.933+01:00 | - |
dc.date.issued | 2023-03-07T14:29:59.933+01:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/280401 | - |
dc.description | OptFreq | - |
dc.publisher | University of Waterloo, Canada | - |
dc.relation | Original title: First-Principles Modeling of Preferential Solvation in Mixed-Modifier Differential Mobility Spectrometry DOI: 10.1021/jasms.3c00117 Journal: J. Am. Soc. Mass. Spectrom. | * |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-223 | - |
dc.relation.uri | http://dx.doi.org/10.1021/jasms.3c00117 | * |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | 8-chloro-2-methylquinoline_H2O_1_ACN_0_w_OptFreq | - |
dc.type | dataset | - |
dc.date.updated | 2023-03-07T13:30:01Z | - |
cml.program.name | Orca | en |
cml.program.version | 5.0.2 | en |
cml.program.other | RELEASE | en |
cml.basisset | def2-TZVPP | en |
cml.multiplicity | 1 | en |
cml.spintype | Restricted | en |
cml.charge | 1 | en |
cml.energy.value | -978.04958873 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C10H11ClNO | en |
cml.calculationtype | Geometry optimization Minimum | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | true | en |
cml.numberofjobs | 1 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Preferential_Solvation_DMS - DOI: 10.19061/iochem-bd-6-223 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/280401