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 | 2025-05-08T09:30:30Z | - |
| dc.date.available | 2025-05-08T11:29:14.174326+02:00 | |
| dc.date.available | 2025-05-08T09:30:30Z | - |
| dc.date.created | 2025-05-08T11:29:14.174326+02:00 | |
| dc.date.issued | 2025-05-08T11:29:14.174326+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/446565 | - |
| dc.description.abstract | TS2 | |
| dc.publisher | Institut de Química Teòrica i Computacional (IQTC-UB) | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /NO2_borane/CO_2CHF2/BS2 TS2 | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevB.01 | |
| cml.method | RB3LYP | |
| cml.basisset | GEN | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -3754.0922771 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C34H46CuF4N3O3 | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Rf_alcohols - DOI: 10.19061/iochem-bd-6-527 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/446565
Item files in Browse 
HTML5 resume (see conditions inside)