ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Tantillo, Dean | |
| dc.date.accessioned | 2025-09-30T16:14:31Z | - |
| dc.date.available | 2025-09-30T18:14:17.248669+02:00 | |
| dc.date.available | 2025-09-30T16:14:31Z | - |
| dc.date.created | 2025-09-30T18:14:17.248669+02:00 | |
| dc.date.issued | 2025-09-30T18:14:17.248669+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/478933 | - |
| dc.description.abstract | Fig5TS4a | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-585 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | Fig5TS4a_log | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | RM062X | |
| cml.basisset | 6-31G(D,P) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -1674.33314216 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C22H34O7Si | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | MitchellTantillo5plus2 - DOI: 10.19061/iochem-bd-6-585 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/478933
Item files in Browse 
HTML5 resume (see conditions inside)