ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Jesus, Jover | |
| dc.date.accessioned | 2025-05-07T15:45:33Z | - |
| dc.date.available | 2025-05-07T17:45:00.55255+02:00 | |
| dc.date.available | 2025-05-07T15:45:33Z | - |
| dc.date.created | 2025-05-07T17:45:00.55255+02:00 | |
| dc.date.issued | 2025-05-07T17:45:00.55255+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/446160 | - |
| dc.description.abstract | CO_2CH2F | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Homogeneous catalysis | |
| dc.subject | fluoroalcohols | |
| dc.subject | ketones | |
| dc.subject | Copper | |
| dc.subject | C-C coupling | |
| dc.title | CO_2CH2F | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevA.03 | |
| cml.method | RB3LYP | |
| cml.basisset | GEN | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -391.79463 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C3H4F2O | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Rf_alcohols | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/446160
Item files in Browse 
HTML5 resume (see conditions inside)