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Manuscript title: MobCal-MPI 2.0: An Accurate and Parallelized Package for Calculating Field-Dependent Collision Cross Sections and Ion Mobilities
DOI: 10.1039/D3AN00545C
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ieritano, Christian | - |
| dc.contributor.author | Haack, Alexander | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-03-31T17:05:36Z | - |
| dc.date.available | 2023-06-22T12:25:57Z | - |
| dc.date.created | 2023-03-31T19:05:34.549+02:00 | - |
| dc.date.issued | 2023-03-31T19:05:34.549+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/285357 | - |
| dc.description | ?OptFreq? | - |
| dc.publisher | University of Waterloo | - |
| dc.relation | Original title: MobCal-MPI 2.0: An Accurate and Parallelized Package for Calculating Field-Dependent Collision Cross Sections and Ion Mobilities DOI: 10.1039/D3AN00545C | * |
| dc.relation.uri | http://dx.doi.org/10.1039/D3AN00545C | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | high-field mobility | - |
| dc.subject | trajectory method | - |
| dc.subject | MobCal | - |
| dc.subject | ion mobility | - |
| dc.subject | two-temperature theory | - |
| dc.subject | collision cross section | - |
| dc.title | Etaconazole_0e | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-03-31T17:05:36Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.3 | 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 | -1778.07231535 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C14H16Cl2N3O2 | 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: | MobCal-MPI | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/285357
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