ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Improved First-Principles Model of Differential Mobility using Higher-Order Two-Temperature Theory
Journal: J. Am. Soc. Mass. Spectrom.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Haack, Alexander | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-11-17T18:33:38Z | - |
| dc.date.available | 2021-11-17T18:33:38Z | - |
| dc.date.created | 2021-11-17T19:33:35.927+01:00 | - |
| dc.date.issued | 2021-11-17T19:33:35.927+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/200638 | - |
| dc.description | OptFreq of ACN | - |
| dc.publisher | University of Waterloo | - |
| dc.relation | Original title: Improved First-Principles Model of Differential Mobility using Higher-Order Two-Temperature Theory DOI: 10.1021/jasms.1c00354 Journal: J. Am. Soc. Mass. Spectrom. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-119 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/jasms.1c00354 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Solvents ACN | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-11-17T18:33:38Z | - |
| 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 | 0 | en |
| cml.energy.value | -132.76017161 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C2H3N | 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: | Higher-Order-2TT_Testset - DOI: 10.19061/iochem-bd-6-119 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/200638
Item files in Browse 
HTML5 resume (see conditions inside)