Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Poddar, Arpita | - |
dc.coverage.spatial | ES Barcelona Barcelona | - |
dc.date.accessioned | 2021-09-23T07:08:59Z | - |
dc.date.available | 2021-09-23T07:08:59Z | - |
dc.date.created | 2021-09-23T09:08:56.52+02:00 | - |
dc.date.issued | 2021-09-23T09:08:56.52+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/199255 | - |
dc.description | Coordinates of optimized structure of Li4EPc | - |
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 | Li4EPc_optimized_structure | - |
dc.type | dataset | - |
dc.date.updated | 2021-09-23T07:08:59Z | - |
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 | 2 | 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/100/199255