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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Poddar, Arpita | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-09-23T13:47:17Z | - |
| dc.date.available | 2021-09-23T13:47:17Z | - |
| dc.date.created | 2021-09-23T15:47:14.815+02:00 | - |
| dc.date.issued | 2021-09-23T15:47:14.815+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/199259 | - |
| dc.description | Due to HPC maintenance issue, the opt+freq job for Li4EPc was not completed although geometry optimization for Li4EPc was completed properly. So i have attached frequency calculation file for Li4EPc separately. | - |
| dc.publisher | Indian Institute of Technology Kharagpur | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-107 | - |
| 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_optimized_Li4EPc | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-09-23T13:47:17Z | - |
| 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: | Metallo-Organic_Electride_Li4EPc - DOI: 10.19061/iochem-bd-6-107 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/199259
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