ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Haack, Alexander | |
| dc.date.accessioned | 2025-10-14T06:27:58Z | - |
| dc.date.available | 2025-10-14T08:27:18.910074+02:00 | |
| dc.date.available | 2025-10-14T06:27:58Z | - |
| dc.date.created | 2025-10-14T08:27:18.910074+02:00 | |
| dc.date.issued | 2025-10-14T08:27:18.910074+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/479352 | - |
| dc.description.abstract | ion-water cluster, [ROH2+H2O]+ | |
| dc.publisher | Leibniz University Hannover | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-594 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | SN2 | |
| dc.subject | Carbocations | |
| dc.subject | Mass spectrometry | |
| dc.subject | Ion-molecule reactions | |
| dc.title | /1-Butanol 1-But_W1clust | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 5.0.4 | |
| 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 | -310.68534756 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C4H13O2 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Alcohol_Fragmentation - DOI: 10.19061/iochem-bd-6-594 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/479352
Item files in Browse 
HTML5 resume (see conditions inside)