ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Nicolaou, Michael | |
| dc.date.accessioned | 2025-10-09T19:49:13Z | - |
| dc.date.available | 2025-10-09T21:48:07.109387+02:00 | |
| dc.date.available | 2025-10-09T19:49:13Z | - |
| dc.date.created | 2025-10-09T21:48:07.109387+02:00 | |
| dc.date.issued | 2025-10-09T21:48:07.109387+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/479299 | - |
| dc.description.abstract | Structure optimisation using PBE0/6-311++G(2d,2p) of eugenol conformer #23, no solvation. | |
| dc.publisher | University of Glasgow | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /Conformational_search Eugenol_23_PBE0_6-311++G(2d,2p)_-_No_solvation | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | RPBE1PBE | |
| cml.basisset | 6-311++G(2D,2P) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -538.228811390 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C10H12O2 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Vanillin_benchmark - DOI: 10.19061/iochem-bd-6-283 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/479299
Item files in Browse 
HTML5 resume (see conditions inside)