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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Nesterova, Oksana | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-11-28T21:12:03Z | - |
| dc.date.available | 2024-11-28T21:12:03Z | - |
| dc.date.created | 2024-11-28T22:12:00.846873+01:00 | - |
| dc.date.issued | 2024-11-28T22:12:00.846873+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/332050 | - |
| dc.description | unrelaxed fragment of the Zn(pc)-CO2 assembly optimized at the PBE0/def2-TZVP/D4/SMD level | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.publisher | The Instituto Superior de Engenharia de Lisboa (ISEL), Portugal | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-427 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Acetonitrile_solvation_model/Zn(pc)-CO2__assembly_in_MeCN CO2_unrelaxed_fragment | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-11-28T21:12:03Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 6.0.1 | en |
| cml.program.other | RELEASE | en |
| cml.basisset | def2-TZVPPD | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -188.62463204769335 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | CO2 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Interaction_of_metal_complex_phthalocyanines_with_CO2 - DOI: 10.19061/iochem-bd-6-427 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/332050
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