Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Iglesias-Reguant, Alex | - |
| dc.coverage.spatial | ES Girona | - |
| dc.date.accessioned | 2023-05-10T11:27:54Z | - |
| dc.date.available | 2023-05-10T11:27:54Z | - |
| dc.date.created | 2023-05-10T13:27:52.601+02:00 | - |
| dc.date.issued | 2023-05-10T13:27:52.601+02:00 | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/4757 | - |
| dc.description | frequency calculation on optimized geometry | - |
| dc.publisher | UdG | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-62 | - |
| dc.rights | CC BY 4.0 (c) UdG, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | pyr-C6F5I | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-05-10T11:27:54Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | EM64L-G16RevC.01 | en |
| cml.method | RMP2-Full | en |
| cml.basisset | AUG-CC-PVDZ GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1265.79096939 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C11H5F5IN | en |
| cml.calculationtype | Single point Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | IRS-DA - DOI: 10.19061/iochem-bd-4-62 | |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/4757
Item files in Browse 
HTML5 resume (see conditions inside)