ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Besora, Maria | - |
| dc.date.accessioned | 2015-07-14T10:53:32Z | - |
| dc.date.available | 2015-07-14T10:53:32Z | - |
| dc.date.created | 2015-07-14T12:53:30.871+02:00 | - |
| dc.date.issued | 2015-07-14T12:53:30.871+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/23 | - |
| dc.title | P8 | - |
| dc.date.updated | 2015-07-14T10:53:32Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RB97D | en |
| cml.basisset | 6-31g* | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -197.624728811 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C5H12 | 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: | descriptors/neutral_molecules | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/23
Item files in Browse 
HTML5 resume (see conditions inside)