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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Phung, Quan | |
| dc.date.accessioned | 2026-07-17T07:07:01Z | - |
| dc.date.available | 2026-07-17T07:06:40.067011Z | |
| dc.date.available | 2026-07-17T07:07:01Z | - |
| dc.date.created | 2026-07-17T07:06:40.067011Z | |
| dc.date.issued | 2026-07-17T07:06:40.067011Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/501013 | - |
| dc.description.abstract | Transition state for CH3OO + H2O2 -> CH3OOH + OOH | |
| 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 | /Bulk-reactions CH3OO+H2O2-CH3OOH+OOH | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.1.1 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | DEF2-TZVP | |
| cml.basisset | DEF2/J | |
| cml.multiplicity | 2 | |
| cml.multiplicity | 2 | |
| cml.spintype | Unrestricted | |
| cml.spintype | Unrestricted | |
| cml.charge | 0 | |
| cml.charge | 0 | |
| cml.energy.value | -341.74840323068781 | |
| cml.energy.value | -341.76298752773948 | |
| cml.energy.units | Eh | |
| cml.energy.units | Eh | |
| cml.formula.generic | CH5O4 | |
| cml.formula.generic | CH5O4 | |
| cml.calculationtype | Geometry optimization TS | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | false | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 2 | |
| 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/100/501013
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