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 | 2025-08-20T09:52:28Z | - |
| dc.date.available | 2025-08-20T11:51:49.106497+02:00 | |
| dc.date.available | 2025-08-20T09:52:28Z | - |
| dc.date.created | 2025-08-20T11:51:49.106497+02:00 | |
| dc.date.issued | 2025-08-20T11:51:49.106497+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/473951 | - |
| dc.description.abstract | OptFreq, neutral | |
| dc.publisher | Leibniz University Hannover, Germany | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-570 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | Xylene_n | |
| 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 | 0 | |
| cml.energy.value | -311.12357083 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C8H10 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | BTX_PTnCT_rates - DOI: 10.19061/iochem-bd-6-570 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/473951
Item files in Browse 
HTML5 resume (see conditions inside)