ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Cambeiro, Xacobe | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-09-08T11:46:56Z | - |
| dc.date.available | 2023-09-08T11:46:56Z | - |
| dc.date.created | 2023-09-08T13:46:54.15+02:00 | - |
| dc.date.issued | 2023-09-08T13:46:54.15+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/307950 | - |
| dc.description | protrans | - |
| dc.publisher | University College London | - |
| dc.publisher | University of Greenwich | - |
| dc.publisher | Queen Mary University of London | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-282 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | b5ldeprot-trans-bab | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-09-08T11:46:56Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevB.01 | en |
| cml.method | UPBE1PBE | en |
| cml.basisset | 6-31+G(D,P) | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | -1 | en |
| cml.energy.value | -774.667177175 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C11H10F2O2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Oxydifluoromethylation - DOI: 10.19061/iochem-bd-6-282 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/307950
Item files in Browse 
HTML5 resume (see conditions inside)