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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Poddar, Arpita | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-09-23T07:08:54Z | - |
| dc.date.available | 2021-09-23T07:08:54Z | - |
| dc.date.created | 2021-09-23T09:08:52.516+02:00 | - |
| dc.date.issued | 2021-09-23T09:08:52.516+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/199254 | - |
| dc.description | Due to HPC issue, the Li4EPc opt+freq job was not completed although the geometry was optimized properly. So, i have included only frequency calculation output file for Li4EPc here separately. | - |
| dc.publisher | Indian Institute of Technology Kharagpur | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | Frequency_calculation_for_Li4EPc | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-09-23T07:08:54Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | EM64L-G16RevB.01 | en |
| cml.method | RwB97XD | en |
| cml.basisset | DEF2TZVPP | en |
| cml.spintype | Restricted | 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: | Li4EPc_ELECTRIDE | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/199254
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