Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Central, ioChem-BD | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2017-08-02T02:57:10Z | - |
| dc.date.available | 2017-08-02T02:57:10Z | - |
| dc.date.created | 2017-08-02T04:57:06.075+02:00 | - |
| dc.date.issued | 2017-08-02T04:57:06.075+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/85162 | - |
| dc.description | 000109606 | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2017 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | 000109606 | - |
| dc.type | dataset | - |
| dc.date.updated | 2017-08-02T02:57:09Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RPBEPBE | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1051.97918741 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C 4 H 5 F 5 S 1 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | PubChemDFT - DOI: 10.19061/iochem-bd-6-3 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/85162
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