ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: NO3- Loss From Nitrate Adducts of Explosives by Thermal Decomposition in Tandem Ion Mobility Spectrometry And by Collision Induced Dissociation in Tandem Mass Spectrometry
Journal: Int. J. Mass spectrom.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Haack, Alexander | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-11-10T08:11:09Z | - |
| dc.date.available | 2024-03-06T20:34:32Z | - |
| dc.date.created | 2023-11-10T09:11:07.502+01:00 | - |
| dc.date.issued | 2023-11-10T09:11:07.502+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/313895 | - |
| dc.description | OptFreq | - |
| dc.publisher | Institute of Electrical Engineering and Measurement Technology, Leibniz University Hannover, Germany | - |
| dc.relation | Original title: NO3- Loss From Nitrate Adducts of Explosives by Thermal Decomposition in Tandem Ion Mobility Spectrometry And by Collision Induced Dissociation in Tandem Mass Spectrometry DOI: 10.1016/j.ijms.2024.117235 Journal: Int. J. Mass spectrom. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-306 | - |
| dc.relation.uri | http://dx.doi.org/10.1016/j.ijms.2024.117235 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Anions | - |
| dc.subject | Gas-Phase Clusters | - |
| dc.subject | non-covalent interactions | - |
| dc.subject | Ion Mobility Spectrometry | - |
| dc.title | HMX_neut_C0_OptFreq | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-11-10T08:11:09Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.4 | en |
| cml.program.other | RELEASE | en |
| cml.basisset | def2-TZVPP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -1197.27570135 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C4H8N8O8 | 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: | Nitrate_Add - DOI: 10.19061/iochem-bd-6-306 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/313895
Item files in Browse 
HTML5 resume (see conditions inside)