The NIST Computational Chemistry Comparison and Benchmark Database is a collection of experimental and ab initio thermochemical properties for a selected set of gas-phase molecules. The goals are to provide a benchmark set of experimental data for the evaluation of ab initio computational methods and allow the comparison between different ab initio computational methods for the prediction of gas-phase thermochemical properties. The data files linked to this record are a subset of the experimental data present in the CCCBDB.

The NIST Chemistry WebBook provides users with easy access to chemical and physical property data for chemical species through the internet. The data provided in the site are from collections maintained by the NIST Standard Reference Data Program and outside contributors. Data in the WebBook system are organized by chemical species. The WebBook system allows users to search for chemical species by various means. Once the desired species has been identified, the system will display data for the species. Data include thermochemical properties of species and reactions, thermophysical properties of species, and optical, electronic and mass spectra.

The NIST Chemistry WebBook provides users with easy access to chemical and physical property data for chemical species through the internet. The data provided in the site are from collections maintained by the NIST Standard Reference Data Program and outside contributors. Data in the WebBook system are organized by chemical species. The WebBook system allows users to search for chemical species by various means. Once the desired species has been identified, the system will display data for the species. Data include thermochemical properties of species and reactions, thermophysical properties of species, and optical, electronic and mass spectra.

This database provides critical atomic and molecular data needed in order to evaluate the feasibility of using laser cooled and trapped Group II atomic species (Mg, Ca, Sr, and Ba) for ultra-precise optical clocks or quantum information processing devices.

This dataset provides atmospheric concentrations of CO2, CH4, CO, and N2O measured by the Harvard Quantum Cascade Laser System (QCLS) instruments during airborne campaigns conducted by NASA's Atmospheric Tomography (ATom) mission. The QCLS (DUAL and CO2) instrument package contains two separate optical assemblies and calibration systems, and a common data system and power supply. The QCLS DUAL instrument simultaneously measures CO, CH4, and N2O concentrations, in situ, using two thermoelectrically cooled pulsed-quantum cascade lasers light sources, a multiple pass absorption cell, and two liquid nitrogen-cooled solid-state detectors. The QCLS CO2 instrument measures CO2 concentrations in situ using a thermoelectrically cooled pulsed-quantum cascade laser light source, gas cells, and liquid nitrogen cooled solid-state detectors. The CO2 mixing ratio of air flowing through the sample gas cell is determined by measuring absorption from a single infrared transition line at 4.32 microns relative to a reference gas of known concentration.

Recommended values are provided for chemical thermodynamic properties of inorganic substances and for organic substances usually containing only one or two carbon atoms. Where available, values are given for the enthalpy of formation, Gibbs energy of formation, entropy, and heat capacity at 298.15 K (25 degrees C), the enthalpy difference between 298.15 and 0 K and the enthalpy of formation at 0 K. All values are given in SI units and are for a standard state pressure of 100 000 pascal. This volume is a new collective edition of "Selected Values of Chemical Thermodynamic Properties," which was issued serially as National Bureau of Standards Technical Notes 270-1 (1965) to 270-8 (1981). Values are given for properties of gaseous, liquid and crystalline substances, for solutions in water, and for mixed aqueous and organic solutions. Values are not given for alloys or other solid solutions, fused salts or for substances of undefined composition. Compounds of the transuranium elements are not included.

Recommended values are provided for chemical thermodynamic properties of inorganic substances and for organic substances usually containing only one or two carbon atoms. Where available, values are given for the enthalpy of formation, Gibbs energy of formation, entropy, and heat capacity at 298.15 K (25 degrees C), the enthalpy difference between 298.15 and 0 K and the enthalpy of formation at 0 K. All values are given in SI units and are for a standard state pressure of 100 000 pascal. This volume is a new collective edition of "Selected Values of Chemical Thermodynamic Properties," which was issued serially as National Bureau of Standards Technical Notes 270-1 (1965) to 270-8 (1981). Values are given for properties of gaseous, liquid and crystalline substances, for solutions in water, and for mixed aqueous and organic solutions. Values are not given for alloys or other solid solutions, fused salts or for substances of undefined composition. Compounds of the transuranium elements are not included.

This data set contains enthalpies of formation, entropies, heat capacities, and thermal enthalpies for about 400 compounds available in the NIST TRC SOURCE database. The enthalpies of formation are computed using the ab initio-based protocol reported in the references below. The other properties are calculated by statistical thermodynamics using the "rigid rotor - harmonic oscillator" approximation. The conformational contributions are found by the Gibbs energy averaging of the properties of the conformers.

This dataset provides information on greenhouse gases and human-produced air pollution, including atmospheric concentrations of carbon dioxide (CO2), methane (CH4), tropospheric ozone (O3), and black carbon (BC) aerosols, collected during airborne campaigns conducted by NASA's Atmospheric Tomography (ATom) mission. This dataset includes merged data from all instruments plus additional data such as numbered profiles and distance flown. Merged data products have been created for seven different aggregation intervals (1 second, 10 seconds, and 5 instrument-specific intervals). In the case of data obtained over longer time intervals (e.g., flask data), the merge files provide (weighted) averages to match the sampling intervals. This comprehensive dataset will be used to improve the representation of chemically reactive gases and short-lived climate forcers in global models of atmospheric chemistry and climate.