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Referenced by:
Manuscript title: First-Principles Modeling of Preferential Solvation in Mixed-Modifier Differential Mobility Spectrometry
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 | 2023-03-07T13:27:02Z | - |
| dc.date.available | 2023-06-01T17:02:29Z | - |
| dc.date.created | 2023-03-07T14:26:59.993+01:00 | - |
| dc.date.issued | 2023-03-07T14:26:59.993+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/280350 | - |
| dc.description | Ehigh | - |
| dc.publisher | University of Waterloo, Canada | - |
| dc.relation | Original title: First-Principles Modeling of Preferential Solvation in Mixed-Modifier Differential Mobility Spectrometry DOI: 10.1021/jasms.3c00117 Journal: J. Am. Soc. Mass. Spectrom. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-223 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/jasms.3c00117 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | quinaldic-acid_H2O_0_ACN_0_a_Ehigh | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-03-07T13:27:02Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.2 | en |
| cml.program.other | RELEASE | en |
| cml.method | DLPNO-CCSD(T) | en |
| cml.basisset | def2-TZVPP | en |
| cml.basisset | def2-TZVPP/C | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 1 | en |
| cml.energy.value | -587.56664394 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C10H8NO2 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Preferential_Solvation_DMS - DOI: 10.19061/iochem-bd-6-223 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/280350
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