Referenced by:
Manuscript title: Kinetics in DMS: Modeling clustering and declustering reactions
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 | 2022-08-05T17:08:45Z | - |
dc.date.available | 2022-10-26T13:02:48Z | - |
dc.date.created | 2022-08-05T19:08:42.637+02:00 | - |
dc.date.issued | 2022-08-05T19:08:42.637+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216812 | - |
dc.description | OptFreq | - |
dc.publisher | University of Waterloo, Waterloo, ON, Canada | - |
dc.relation | Original title: Kinetics in DMS: Modeling clustering and declustering reactions DOI: 10.1021/jasms.2c00224 Journal: J. Am. Soc. Mass. Spectrom. | * |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-154 | - |
dc.relation.uri | http://dx.doi.org/10.1021/jasms.2c00224 | * |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | Differential Mobility Spectrometry | - |
dc.subject | Ion Mobility | - |
dc.subject | Ion-Solvent Clusters | - |
dc.subject | Mass spectrometry | - |
dc.title | 3-Bromoquinoline_ACN_3a | - |
dc.type | dataset | - |
dc.date.updated | 2022-08-05T17:08:44Z | - |
cml.program.name | Orca | en |
cml.program.version | 5.0.1 | 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 | -3374.28374381 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C15H16BrN4 | en |
cml.calculationtype | Geometry optimization | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | true | en |
cml.numberofjobs | 1 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Kinetics_DMS_clustering - DOI: 10.19061/iochem-bd-6-154 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216812