ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Structure of the Room-Temperature Ionic Liquid 1-Hexyl-3-methylimidazolium Hydrogen Sulfate: Conformational Isomerism
Journal: J. Phys. Chem. A
DOI: 10.1021/jp1031527
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pye, Cory | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-07-09T21:47:37Z | - |
| dc.date.available | 2024-07-09T21:47:37Z | - |
| dc.date.created | 2024-07-09T23:47:34.876218+02:00 | - |
| dc.date.issued | 2024-07-09T23:47:34.876218+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/322452 | - |
| dc.description | HSO4_- Scan #1. HF/STO-3G to HF/6-31+G* | - |
| dc.publisher | Saint Mary's University | - |
| dc.relation | Original title: Structure of the Room-Temperature Ionic Liquid 1-Hexyl-3-methylimidazolium Hydrogen Sulfate: Conformational Isomerism DOI: 10.1021/jp1031527 Journal: J. Phys. Chem. A | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-386 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/jp1031527 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /HSO4_- HSO4_-_Scan1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-07-09T21:47:37Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 03 | en |
| cml.program.other | AM64L-G03RevD.02 | en |
| cml.method | RHF | en |
| cml.basisset | STO-3G 3-21G 6-31G(D) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | -1 | en |
| cml.energy.value | -697.546044926 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | HO4S | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 4 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | hmim_HSO4 - DOI: 10.19061/iochem-bd-6-386 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/322452
Item files in Browse 
HTML5 resume (see conditions inside)