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DFT Benchmarking
Data provided by National Institute of Standards and Technology
All the data in this project are generated running Density Functional (DFT) simulation either on NIST computer clusters of through our collaborators at University of Florida. The final data consist in relaxed atomic structures and corresponding energetic, mechanical, electronic and phonon properties. The metadata consist in the initial and relaxed structures, the description of the code, of the k points and of all the parameters used in running the simulations (energy or real space cutoff, type of minimization, occupation, etc.).
Tags: Density functional theory,DFT,Uncertainty,UQ,exchange-correlation comparison,k points,energy precision,Energy,elastic constants,energy gap,bulk modulus,
Modified: 2024-02-22
Views: 0
NIST Micronutrients Measurement Quality Assurance Program Winter and Summer 2017 Comparability Studies
Data provided by National Institute of Standards and Technology
The Micronutrients Measurement Quality Assurance Program (MMQAP) was coordinated by the Chemical Sciences Division and supported measurement technology for selected fat- and water-soluble vitamins and carotenoids in human serum. This program was initiated in 1984 by the National Cancer Institute Division of Cancer Prevention and Control to ensure the long-term reliability of the measurements made while studying the possible cancer chemoprevention roles of these compounds.
Tags: interlaboratory comparisons,Biosciences and Health,Energy,Environment and Climate,Food and Nutrition,fat-soluble vitamins,Carotenoids,Vitamin C,Human Serum,interlaboratory study,
Modified: 2024-02-22
Views: 0
Manufacturing Cost Guide
Data provided by National Institute of Standards and Technology
The Manufacturing Cost Guide is a tool that estimates the costs that US manufacturers face and can be used to help gauge the potential returns on manufacturing industry research projects through cost reductions. These costs are grouped into various standardized categories such as the North American Industry Classification System (NAICS) and the Standard Occupational Classification (SOC) system along with other non-standardized costs.
The tool can be used to answer questions such as:
Tags: manufacturing,cost,input output,economics,labor,maintenance,Energy,value added,supply chain,environmental impact,environmental sustainability,
Modified: 2024-02-22
Views: 0
FIZ/NIST Inorganic Crystal Structure Database (ICSD) - SRD 84
Data provided by National Institute of Standards and Technology
The Inorganic Crystal Structure Database (ICSD) is produced cooperatively by the Fachinformationszentrum Karlsruhe (FIZ) and the National Institute of Standards and Technology (NIST). Components and devices used in a broad spectrum of technology sectors such as health care, communications, energy and electronics are manufactured from crystalline materials; the development of advanced crystalline materials requires accurate crystal-structure data.
Tags: Rietveld profiles,X ray crystallography,X ray diffraction,X rays,XRD,absolute configurations,chemical structures,crystal data,crystal structures,crystallography,crystals,defect structures,diffraction,disorders,electron diffractions,electrons,identification,inorganic,inorganic structures,magnetic structures,materials,metals,mineral names,minerals,mixed crystal solid solutions,mixed crystals,modulated structures,neutron diffractions,neutrons,nuclear magnetic resonance,polytype structures,powder simulations,power,powers,prediction,simulations,single crystals,structure predictions,structures,synchroton radiations,twinned crystals,visualizations,x ray diffractions,
Modified: 2024-02-22
Views: 0
NIST Thermophysical Properties of Hydrocarbon Mixtures Database- SRD 4
Data provided by National Institute of Standards and Technology
SUPERTRAPP is an interactive computer program for predicting thermodynamic and transport properties of pure fluids and fluid mixtures containing up to 20 components. The components are selected from a database of 210 components, mostly hydrocarbons. SUPERTRAPP performs phase equilibria calculations and gives the thermophysical properties of all phases and the feed.
Tags: Lennard Jones,butenes,chemical engineering,chemistry,equations of state,flash calculations,fluids,gaseous,gases,hydrocarbons,liquidus,mixtures,natural gases,petrochemicals,phase equilibria,physics,supercritical fluids,thermo chemistry,thermo physical,thermochemical data,thermodynamic data,thermodynamic properties,thermodynamics,thermophysics,transport properties,transport property data,
Modified: 2024-02-22
Views: 0
NIST XCOM: Photon Cross Sections Database - SRD 8
Data provided by National Institute of Standards and Technology
A web database is provided which can be used to calculate photon cross sections for scattering, photoelectric absorption and pair production, as well as total attenuation coefficients, for any element, compound or mixture (Z <= 100) at energies from 1 keV to 100 GeV. XCOM provides two forms of output: (a) tables which correspond closely in format to existing tables in the literature; (b) graphical display of the tabular data.
Tags: X rays,Xrays,bremsstrahlung,electron pair productions,elements,energies,gamma rays,mixtures,nuclear pair productions,nuclear physics,photons,physics,total attenuation coefficients,
Modified: 2024-02-22
Views: 0
NIST/ASME Steam Properties Database - SRD 10
Data provided by National Institute of Standards and Technology
The NIST/ASME Steam Properties Database is based upon the International Association for the Properties of Water and Steam (IAPWS) 1995 formulation for general and scientific use for the thermodynamic properties of water, this updated version provides water properties from the international standards over a wide range of conditions. Version 3.0 incorporates new IAPWS standards adopted in 2008 for the viscosity and for the melting and sublimation curves and in 2011 for the thermal conductivity.
Tags: chemical engineering,chemistry,dielectric,energies,equations of state,fluids,gas phases,liquid phases,phase equilibria,physics,properties of water,refractive index,refractivity,steam tables,supercritical,thermodynamic data,thermodynamic properties,thermodynamics,thermophysical,thermophysics,transport properties,transport property data,
Modified: 2024-02-22
Views: 0
NIST Reference Fluid Thermodynamic and Transport Properties Database (REFPROP) Version 9 - SRD 23
Data provided by National Institute of Standards and Technology
**NOTICE: THIS VERSION OF REFPROP (9.1) has been superseded by Version 10: https://doi.org/10.18434/T4/1502528 ** NIST Standard Reference Data 23 contains revised data in a Windows version of the database, including 105 pure fluids and allowing mixtures of up to 20 components. The fluids include the environmentally acceptable HFCs, traditional HFCs and CFCs and 'natural' refrigerants like ammonia. Version9.1 REFPROP 9.1 has replaced the NIST 12 and 14 databases.
Tags: AGA-8,Benedict Webb Rubin,CFCs,Excels,FORTRAN,GERG 2004,GERG 2008,Gibbs,Gruneisen,HCFCs,HFCs,Joule-Thomson,Lennard Jones,MBWR,Pitzer,Second cross virial coefficient,acentric factors,adiabatics,air,air conditioning,air conductivities,air densities,air viscosities,alternative refrigerants,azeotropes,binaries,binary mixtures,biodiesels,biofuels,boiling points,boilings,butenes,calorific values,chemical engineering,chemical potentials,chemicals,chemistry,chlorofluorocarbons,compressed natural gases,conductivity functions,cooling equipment,critical flow factors,criticals,cryogen,cryogenics,energies,equations of state,excess values,extended corresponding states,fatty acid methyl esters,fluids,fluorinated,freons,fugacity coefficients,fundamentals,gas and oil,gas phases,gaseous,gases,graphical interfaces,greenhouse gases,gross heating values,heats,heavy waters,hydrocarbons,hydrochlorofluorocarbons,hydrofluorocarbons,hydrogen fuel cells,interaction parameters,liquid equilibria,liquified natural gases,mechanical engineering,mixtures,modelings,molar masses,natural gases,net heating values,normal hydrogens,nuclear magnetic resonance,orthohydrogens,ozone depletions,parahydrogens,phase boundaries,phase diagrams,phase equilibria,physical,physics,pseudo pure fluids,pure fluids,reference states,refrigerants,refrigerations,saturated,siloxanes,software,sound speeds,specific heat inputs,states,substances,supercritical CO2,thermal,thermo chemistry,thermo physical,thermochemical data,thermodynamic data,thermodynamic properties,thermodynamics,thermophysical data,thermophysical properties,thermophysics,thermos,transport equations,transport properties,transport property data,triples,vapor,vapor compression cycles,water densities,water properties,water vapor pressures,
Modified: 2024-02-22
Views: 0
NIST/EPA Gas-Phase Infrared Database JCAMP Format - SRD 35
Data provided by National Institute of Standards and Technology
This data collection contains 5,228 infrared spectra of different compounds along with chemical structures for most of them. Spectra are provided on a CD-ROM in the JCAMP-DX (Joint Committee for Atomic and Molecular Physical Data 'Data Exchange') format. Chemical structures are provided in the MOL-file format. The IR data originated from two sources, from the so-called 'EPA Vapor-Phase IR Library' and from NIST laboratories.
Tags: Joint Committee for Atomic and Molecular Physical Data,absorption spectra,chemical structures,gas phases,gases,infra red,infrared spectra,mass spectra,mass spectrometry,molecular spectroscopy,molecular vibrations,physics,spectra,spectroscopy,structural data,structures,vapor phase infrared,
Modified: 2024-02-22
Views: 0
NIST X-Ray Form Factor, Attenuation and Scattering Tables - SRD 66
Data provided by National Institute of Standards and Technology
This database collects tables and graphs of the form factors, the photoabsorption cross section, and the total attenuation coefficient for any element (Z <= 92). Version 2.1
Tags: Dirac,Dirac Hartree Fock,X rays,Xrays,conversion factors,correction factors,energies,form factors,gamma rays,hyphenate-ITS 90,photoelectric attenuation coefficients,physics,scattering contributions,seebecks,thermoelectrics,ultraviolet,uv vis,
Modified: 2024-02-22
Views: 0
