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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Lee, Arthur | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-11-12T12:56:57Z | - |
| dc.date.available | 2024-12-10T05:03:34Z | - |
| dc.date.created | 2024-11-12T13:56:54.664895+01:00 | - |
| dc.date.issued | 2024-11-12T13:56:54.664895+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/330741 | - |
| dc.description | NBO for K2(124T) | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-419 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /NBO_calculations K2_124T | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-11-12T12:56:57Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RwB97XD | en |
| cml.basisset | DEF2TZVPP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 1 | en |
| cml.energy.value | -1441.4618236 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C2H2N3K2 | 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: | Triazolide_Project - DOI: 10.19061/iochem-bd-6-419 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/330741
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