ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Santiago Piera, Raul | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-05-02T11:12:40Z | - |
| dc.date.available | 2024-05-02T11:22:40Z | - |
| dc.date.created | 2024-05-02T13:12:38.148+02:00 | - |
| dc.date.issued | 2024-05-02T13:12:38.148+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/320427 | - |
| dc.description | 05_MESITYL | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation | DOI: 10.1039/d4sc05225k | * |
| dc.relation.uri | http://dx.doi.org/10.1039/d4sc05225k | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Ab initio calculations | - |
| dc.subject | Aromaticity | - |
| dc.subject | Magnetic properties | - |
| dc.title | /calcs/02_Protected_Couplers/01_R2_DPA/02_DPM/05_MESITYL _GO_S_ | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-05-02T11:12:39Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevD.01 | en |
| cml.method | UPBE1PBE | en |
| cml.basisset | 6-311G(D) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -2159.46703459 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C56H46 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | ANTIAROMATIC_DIRADICALS - DOI: 10.19061/iochem-bd-6-359 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/320427
Item files in Browse 
HTML5 resume (see conditions inside)