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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Hosseini, Farzaneh | |
| dc.date.accessioned | 2025-11-12T12:11:03Z | - |
| dc.date.available | 2025-11-12T13:10:37.48637+01:00 | |
| dc.date.available | 2025-11-12T12:11:03Z | - |
| dc.date.created | 2025-11-12T13:10:37.48637+01:00 | |
| dc.date.issued | 2025-11-12T13:10:37.48637+01:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/108091 | - |
| dc.description.abstract | Geom Opt for Tc2OCl10 in singlet state_closeshell | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /Tc2OCln-2H2O/Tc2OCl10/Tc2OCl10_XC_functional_GGA-PBE/Tc2OCl10_singlet/Tc2OCl10_singlet_closeshell Tc2OCl10_singlet_closeshell | |
| dc.type | dataset | |
| cml.program.name | AMS | |
| cml.program.version | 2021.101 | |
| cml.program.other | r94406 | |
| cml.method | PBE | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | -4 | |
| cml.energy.value | -73.724764 | |
| cml.energy.units | eV | |
| cml.formula.generic | Cl10OTc2 | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Tc_dimer_POMs_dimer_and_Chain | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/108091
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