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Manuscript title: A Flexible, Automated Workflow for Collision Cross Section Calculations Utilizing MobCal-MPI
Journal: J. Am. Soc. Mass. Spectrom.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Haack, Alexander | |
| dc.contributor.author | Ieritano, Christian | |
| dc.date.accessioned | 2026-06-09T16:28:41Z | - |
| dc.date.available | 2026-09-09T19:17:20Z | - |
| dc.date.created | 2026-06-09T16:28:23.554756Z | |
| dc.date.issued | 2026-06-09T16:28:23.554756Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/495055 | - |
| dc.description.abstract | [M+H]+ | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation | Original title: A Flexible, Automated Workflow for Collision Cross Section Calculations Utilizing MobCal-MPI DOI: 10.1021/jasms.6c00245 Journal: J. Am. Soc. Mass. Spectrom. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-668 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/jasms.6c00245 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Dataset for benchmarking MobCal-MPI-X | |
| dc.title | /high-field_APCI Acetone_protonate_C1 | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.1 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | def2-TZVPP | |
| cml.basisset | def2/J | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 1 | |
| cml.energy.value | -193.50560338994285 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C3H7O | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | MobCal-MPI_X-Testsets - DOI: 10.19061/iochem-bd-6-668 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/495055
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