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Manuscript title: Experimental and Computational Insight into the Mechanism of NO Binding to Ferric Microperoxidase. The Likely Role of Tautomerization to Account for the pH Dependence
Journal: Inorg. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mariusz, Radon | - |
| dc.date.accessioned | 2021-04-30T15:29:22Z | - |
| dc.date.available | 2021-04-30T15:29:22Z | - |
| dc.date.created | 2021-04-30T17:29:21.226+02:00 | - |
| dc.date.issued | 2021-04-30T17:29:21.226+02:00 | - |
| dc.identifier.uri | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/343 | - |
| dc.description | LS [(P)Fe(ImH)(H2O)](+), B3LYP-D3/def2-TZVP optimized, PCM water | - |
| dc.publisher | Jagiellonian University | - |
| dc.relation | Original title: Experimental and Computational Insight into the Mechanism of NO Binding to Ferric Microperoxidase. The Likely Role of Tautomerization to Account for the pH Dependence DOI: 10.1021/acs.inorgchem.1c00933 Journal: Inorg. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-7-6 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.inorgchem.1c00933 | * |
| dc.rights | CC BY 4.0 (c) Jagiellonian University, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Porphyrinoids | - |
| dc.subject | Reaction mechanisms | - |
| dc.subject | Metalloenzymes | - |
| dc.subject | Tautomerism | - |
| dc.subject | Spin crossover | - |
| dc.title | /models_type1/species_1 doublet_tzvp | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-04-30T15:29:22Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | DEF2TZVP | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 1 | en |
| cml.energy.value | -2555.36233635 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C23H18FeN6O | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | microperoxidase - DOI: 10.19061/iochem-bd-7-6 | |
Please use this identifier to cite or link to this item:
https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/343
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