ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ser, Cher Tian | - |
| dc.date.accessioned | 2025-12-17T19:24:53Z | - |
| dc.date.available | 2025-12-17T19:24:53Z | - |
| dc.date.created | 2025-12-17T14:24:52.375879-05:00 | - |
| dc.date.issued | 2025-12-17T14:24:52.375879-05:00 | - |
| dc.identifier.uri | https://iochem-bd.matter.toronto.edu/browse/handle/100/5925 | - |
| dc.description | ethylbenzene-opt | - |
| dc.publisher | University of Toronto | - |
| dc.rights | CC BY 4.0 (c) Matter Lab, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /ethylbenzene/ethylbenzene-opt ethylbenzene_opt | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-12-17T19:24:53Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 6.0.0 | en |
| cml.program.other | RELEASE | en |
| cml.method | DFT | en |
| cml.basisset | def2-SVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -310.28141763555163 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C8H10 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Photochemical_post-functionalization_of_polystyrene | |
Please use this identifier to cite or link to this item:
https://iochem-bd.matter.toronto.edu/browse/handle/100/5925
Item files in Browse 
HTML5 resume (see conditions inside)