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Manuscript title: Predicting Spin States of Iron Porphyrins with DFT Methods Including Crystal Packing Effects and Thermodynamic Corrections
Journal: PCCP
DOI: 10.1039/d4cp01327a
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mariusz, Radon | - |
| dc.date.accessioned | 2024-05-17T12:38:24Z | - |
| dc.date.available | 2024-05-17T12:38:24Z | - |
| dc.date.created | 2024-05-17T14:38:23.627+02:00 | - |
| dc.date.issued | 2024-05-17T14:38:23.627+02:00 | - |
| dc.identifier.uri | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/361 | - |
| dc.description | quart, crystal, single-point for optimized to calculate direct CPE | - |
| dc.publisher | Jagiellonian University, Faculty of Chemistry, Krakow, Poland | - |
| dc.relation | Original title: Predicting Spin States of Iron Porphyrins with DFT Methods Including Crystal Packing Effects and Thermodynamic Corrections DOI: 10.1039/d4cp01327a Journal: PCCP | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-7-7 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/d4cp01327a | * |
| dc.rights | CC BY 4.0 (c) Jagiellonian University, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Spin states | - |
| dc.subject | Crystal structure | - |
| dc.subject | Iron | - |
| dc.subject | Porphyrinoids | - |
| dc.title | /crystal/fe_oetpp_2meim_clo4_cryst quart | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-05-17T12:38:24Z | - |
| cml.program.name | QuantumEspresso | en |
| cml.program.version | 6.7MaX | en |
| cml.method | SLA PW PBX PBC | en |
| cml.basisset | Ultrasoft | en |
| cml.shelltype | Open | en |
| cml.charge | 0 | en |
| cml.energy.value | -36642.267924 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C128H132Cl2Fe2N12O8 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | SSCIP6 - DOI: 10.19061/iochem-bd-7-7 | |
Please use this identifier to cite or link to this item:
https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/361
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