Vote for your favorite mineral in #MinCup25! - Taenite vs. Nontronite
It's a mineral found mostly in the farthest reaches of space vs one so common an exhaustive list of localities is nigh impossible as alloy #taenite faces off against clay #nontronite.
Log InRegister
Quick Links : The Mindat ManualThe Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
Home PageAbout MindatThe Mindat ManualHistory of MindatCopyright StatusWho We AreContact UsAdvertise on Mindat
Donate to MindatCorporate SponsorshipSponsor a PageSponsored PagesMindat AdvertisersAdvertise on Mindat
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
Minerals by PropertiesMinerals by ChemistryAdvanced Locality SearchRandom MineralRandom LocalitySearch by minIDLocalities Near MeSearch ArticlesSearch GlossaryMore Search Options
Search For:
Mineral Name:
Locality Name:
Keyword(s):
 
The Mindat ManualAdd a New PhotoRate PhotosLocality Edit ReportCoordinate Completion ReportAdd Glossary Item
Mining CompaniesStatisticsUsersMineral MuseumsClubs & OrganizationsMineral Shows & EventsThe Mindat DirectoryDevice SettingsThe Mineral Quiz
Photo SearchPhoto GalleriesSearch by ColorNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Cirera, Jordi, Via-Nadal, Mireia, Ruiz, Eliseo (2018) Benchmarking Density Functional Methods for Calculation of State Energies of First Row Spin-Crossover Molecules. Inorganic Chemistry, 57 (22) 14097-14105 doi:10.1021/acs.inorgchem.8b01821

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleBenchmarking Density Functional Methods for Calculation of State Energies of First Row Spin-Crossover Molecules
JournalInorganic Chemistry
AuthorsCirera, JordiAuthor
Via-Nadal, MireiaAuthor
Ruiz, EliseoAuthor
Year2018 (November 19)Volume57
Issue22
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.inorgchem.8b01821Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID1637269Long-form Identifiermindat:1:5:1637269:2
GUID0
Full ReferenceCirera, Jordi, Via-Nadal, Mireia, Ruiz, Eliseo (2018) Benchmarking Density Functional Methods for Calculation of State Energies of First Row Spin-Crossover Molecules. Inorganic Chemistry, 57 (22) 14097-14105 doi:10.1021/acs.inorgchem.8b01821
Plain TextCirera, Jordi, Via-Nadal, Mireia, Ruiz, Eliseo (2018) Benchmarking Density Functional Methods for Calculation of State Energies of First Row Spin-Crossover Molecules. Inorganic Chemistry, 57 (22) 14097-14105 doi:10.1021/acs.inorgchem.8b01821
In(2018, November) Inorganic Chemistry Vol. 57 (22) American Chemical Society (ACS)

See Also

These are possibly similar items as determined by title/reference text matching only.

Gómez-Coca, Silvia, Ruiz, Eliseo (2024) Benchmarking Periodic Density Functional Theory Calculations for Spin-State Energies in Spin-Crossover Systems. Inorganic Chemistry, 63 (29) 13338-13345 doi:10.1021/acs.inorgchem.4c01094
Cirera, Jordi, Ruiz, Eliseo (2018) Electronic and Steric Control of the Spin-Crossover Behavior in [(CpR)2Mn] Manganocenes. Inorganic Chemistry, 57 (2) 702-709 doi:10.1021/acs.inorgchem.7b02592
Cirera, Jordi, Ruiz, Eliseo (2020) Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems. The Journal of Physical Chemistry A, 124 (24) 5053-5058 doi:10.1021/acs.jpca.0c03758
Cirera, Jordi, Ruiz, Eliseo (2019) Computational Modeling of Transition Temperatures in Spin-Crossover Systems. Comments on Inorganic Chemistry, 39 (4) 216-241 doi:10.1080/02603594.2019.1608967
Gómez-Coca, Silvia, Ruiz, Eliseo (2025) Benchmarking Molecular and Periodic Extended Tight Binding Methods for Spin-State Energies in Spin-Crossover Systems. The Journal of Physical Chemistry C, 129 (8). doi:10.1021/acs.jpcc.4c08002
Vidal, Daniel, Cirera, Jordi, Ribas-Arino, Jordi (2021) Accurate calculation of spin-state energy gaps in Fe(iii) spin-crossover systems using density functional methods. Dalton Transactions, 50 (47) 17635-17642 doi:10.1039/d1dt03335b
Cirera, Jordi, Ruiz, Eliseo (2016) Theoretical Modeling of the Ligand-Tuning Effect over the Transition Temperature in Four-Coordinated FeII Molecules. Inorganic Chemistry, 55 (4) 1657-1663 doi:10.1021/acs.inorgchem.5b02564
Cirera, Jordi, Ruiz, Eliseo, Alvarez, Santiago (2008) Stereochemistry and Spin State in Four-Coordinate Transition Metal Compounds. Inorganic Chemistry, 47 (7) 2871-2889 doi:10.1021/ic702276k
Rodríguez-Mayorga, Mauricio, Ramos-Cordoba, Eloy, Via-Nadal, Mireia, Piris, Mario, Matito, Eduard (2017) Comprehensive benchmarking of density matrix functional approximations. Physical Chemistry Chemical Physics, 19 (35). 24029-24041 doi:10.1039/c7cp03349d
Gómez-Coca, Silvia, Ruiz, Eliseo (2024) Accurate state energetics in spin-crossover systems using pure density functional theory. Dalton Transactions, 53 (28) 11895-11902 doi:10.1039/d4dt00975d
Cirera, Jordi, Ruiz, Eliseo, Alvarez, Santiago (2006) Shape and Spin State in Four-Coordinate Transition-Metal Complexes: The Case of the d6 Configuration. Chemistry - A European Journal, 12 (11). 3162-3167 doi:10.1002/chem.200501516
 
and/or  
Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph.
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: September 15, 2025 19:40:23
Go to top of page