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8-chloro-2-methylquinoline_H2O_1_ACN_0_w_OptFreq.inpDownload
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Manuscript title: First-Principles Modeling of Preferential Solvation in Mixed-Modifier Differential Mobility Spectrometry

Journal: J. Am. Soc. Mass. Spectrom.

DOI: 10.1021/jasms.3c00117

Full metadata record
DC FieldValueLanguage
dc.contributor.authorHaack, Alexander-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2023-03-07T13:30:01Z-
dc.date.available2023-06-01T17:02:25Z-
dc.date.created2023-03-07T14:29:59.933+01:00-
dc.date.issued2023-03-07T14:29:59.933+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/280401-
dc.descriptionOptFreq-
dc.publisherUniversity of Waterloo, Canada-
dc.relationOriginal 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.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-223-
dc.relation.urihttp://dx.doi.org/10.1021/jasms.3c00117*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title8-chloro-2-methylquinoline_H2O_1_ACN_0_w_OptFreq-
dc.typedataset-
dc.date.updated2023-03-07T13:30:01Z-
cml.program.nameOrcaen
cml.program.version5.0.2en
cml.program.otherRELEASEen
cml.basissetdef2-TZVPPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge1en
cml.energy.value-978.04958873en
cml.energy.unitsEhen
cml.formula.genericC10H11ClNOen
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Preferential_Solvation_DMS - DOI: 10.19061/iochem-bd-6-223



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