ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Soysal, Esra Nur | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-07-15T00:45:13Z | - |
| dc.date.available | 2022-08-08T21:57:54Z | - |
| dc.date.created | 2022-07-15T02:45:10.679+02:00 | - |
| dc.date.issued | 2022-07-15T02:45:10.679+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216419 | - |
| dc.description | Output file of TS-8 | - |
| dc.publisher | Bogazici University | - |
| dc.publisher | University of California-Davis | - |
| dc.publisher | Gebze Technical University | - |
| dc.publisher | University of Edinburgh | - |
| dc.publisher | Univesité de Lorraine | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Theozyme Theozyme_TS-8 | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-07-15T00:45:13Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevB.01 | en |
| cml.method | RmPW1PW91 | en |
| cml.basisset | 6-31+G(D,P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.formula.generic | C23H28N2O6 | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Article | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216419
Item files in Browse 
HTML5 resume (see conditions inside)