ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Rodriguez, Sindy | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2025-03-31T22:14:38Z | - |
| dc.date.available | 2025-04-22T09:55:43Z | - |
| dc.date.created | 2025-04-01T00:14:36.202459+02:00 | - |
| dc.date.issued | 2025-04-01T00:14:36.202459+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/438862 | - |
| dc.description | exa | - |
| 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.title | exa | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-03-31T22:14:38Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RCCSD | en |
| cml.basisset | CC-PVQZ | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -231.6387824 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C6H6 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | example_2 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/438862
Item files in Browse 
HTML5 resume (see conditions inside)