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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Phung, Quan | |
| dc.date.accessioned | 2026-07-17T07:07:10Z | - |
| dc.date.available | 2026-07-17T07:07:05.609698Z | |
| dc.date.available | 2026-07-17T07:07:10Z | - |
| dc.date.created | 2026-07-17T07:07:05.609698Z | |
| dc.date.issued | 2026-07-17T07:07:05.609698Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/501022 | - |
| dc.description.abstract | [Fe]-H2O2...2H2O | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.description.sponsorship | Nagoya University | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-683 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /Frequency FeH2O2-2H2O | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.1.1 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | DEF2-SVP | |
| cml.basisset | DEF2/J | |
| cml.basisset | def2-TZVP | |
| cml.multiplicity | 6 | |
| cml.multiplicity | 4 | |
| cml.multiplicity | 2 | |
| cml.multiplicity | 6 | |
| cml.multiplicity | 2 | |
| cml.spintype | Unrestricted | |
| cml.spintype | Unrestricted | |
| cml.spintype | Unrestricted | |
| cml.spintype | Unrestricted | |
| cml.spintype | Unrestricted | |
| cml.charge | 0 | |
| cml.charge | 0 | |
| cml.charge | 0 | |
| cml.charge | 0 | |
| cml.charge | 0 | |
| cml.energy.value | -6217.40533980495911 | |
| cml.energy.value | -6217.45602343440623 | |
| cml.energy.value | -6217.49507344148515 | |
| cml.energy.value | -6217.41106498998033 | |
| cml.energy.value | -6217.49698717751016 | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.formula.generic | C64H38Fe2N17O4 | |
| cml.formula.generic | C64H38Fe2N17O4 | |
| cml.formula.generic | C64H38Fe2N17O4 | |
| cml.formula.generic | C64H38Fe2N17O4 | |
| cml.formula.generic | C64H38Fe2N17O4 | |
| cml.calculationtype | Single point | |
| cml.calculationtype | Single point | |
| cml.calculationtype | Single point | |
| cml.calculationtype | Single point | |
| cml.calculationtype | Single point Minimum | |
| cml.hassolvent | false | |
| cml.hassolvent | false | |
| cml.hassolvent | false | |
| cml.hassolvent | false | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 5 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | nitrido-diiron - DOI: 10.19061/iochem-bd-6-683 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/501022
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