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Manuscript title: Improved First-Principles Model of Differential Mobility using Higher-Order Two-Temperature Theory

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

DOI: 10.1021/jasms.1c00354

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DC FieldValueLanguage
dc.contributor.authorHaack, Alexander-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2021-11-17T18:34:06Z-
dc.date.available2021-11-17T18:34:06Z-
dc.date.created2021-11-17T19:34:03.065+01:00-
dc.date.issued2021-11-17T19:34:03.065+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/200645-
dc.descriptionOptFreq-
dc.publisherUniversity of Waterloo-
dc.relationOriginal title: Improved First-Principles Model of Differential Mobility using Higher-Order Two-Temperature Theory DOI: 10.1021/jasms.1c00354 Journal: J. Am. Soc. Mass. Spectrom.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-119-
dc.relation.urihttp://dx.doi.org/10.1021/jasms.1c00354*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/NicotinicAcid_Clusters/ACN_Clusters NicotinicAcid_ACN_2a-
dc.typedataset-
dc.date.updated2021-11-17T18:34:06Z-
cml.program.nameOrcaen
cml.program.version5.0.1en
cml.program.otherRELEASEen
cml.basissetdef2-TZVPPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge1en
cml.energy.value-702.85641028en
cml.energy.unitsEhen
cml.formula.genericC10H12N3O2en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Higher-Order-2TT_Testset - DOI: 10.19061/iochem-bd-6-119



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/200645

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