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Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2011, Volume 7, Issue 2, pp. 291 - 309
We present an extended and improved version of our recently published database for general main group thermochemistry, kinetics, and noncovalent interactions... 
Quantum Electronic Structure | CIRCULAR-DICHROISM SPECTRA | DISPERSION CORRECTIONS | AUXILIARY BASIS-SETS | PLESSET PERTURBATION-THEORY | ZETA VALENCE QUALITY | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLECULAR-ORBITAL THEORY | HARTREE-FOCK | POTENTIAL-ENERGY FUNCTIONS | ELECTRONIC-STRUCTURE
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 01/2010, Volume 114, Issue 2, pp. 994 - 1007
Journal Article
Journal of Chemical & Engineering Data, ISSN 0021-9568, 01/2015, Volume 60, Issue 1, pp. 89 - 103
Experimental vapor pressures, vaporization, fusion, and sublimation enthalpies of a number of bromo- and iodo-substituted methylbenzenes have been studied by... 
NITROBENZENE | ENGINEERING, CHEMICAL | CORRELATION GAS-CHROMATOGRAPHY | THERMODYNAMIC PROPERTIES | SERIES | HEATS | VAPORIZATION ENTHALPIES | ORGANIC-COMPOUNDS | AB-INITIO CALCULATIONS | TEMPERATURE VAPOR-PRESSURES | CHEMISTRY, MULTIDISCIPLINARY | LIQUIDS
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2009, Volume 131, Issue 7, pp. 2547 - 2560
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 07/2010, Volume 49, Issue 31, pp. 5242 - 5266
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 03/2012, Volume 2, Issue 2, pp. 204 - 220
Achieving highly accurate thermochemical predictions from relatively low levels of electronic structure theory has long been a goal of computational chemistry.... 
CONVENTIONAL STRAIN-ENERGY | STABILIZATION ENERGIES | THEORETICAL PREDICTIONS | COMPLETE BASIS-SET | COMPUTATIONAL THERMOCHEMISTRY | AB-INITIO THERMOCHEMISTRY | MATHEMATICAL & COMPUTATIONAL BIOLOGY | CONVERTING ABINITIO ENERGIES | DENSITY-FUNCTIONAL THEORY | GAS-PHASE ACIDITY | CHEMISTRY, MULTIDISCIPLINARY | ELECTRONIC-STRUCTURE
Journal Article
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 05/2019, Volume 123, Issue 18, pp. 4057 - 4067
The goal of this study is to give reliable and accurate thermochemical data for uracil, thymine, cytosine, and adenine. The gas phase heats of formation of... 
NUCLEIC-ACID BASES | MICROHYDRATED ENVIRONMENT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | CHEMISTRY, PHYSICAL | VAPOR-PRESSURES | THEORETICAL THERMOCHEMISTRY | FREE-ENERGIES | CORRELATED AB-INITIO | GAUSSIAN-BASIS SETS | AQUEOUS-SOLUTION | NITROGEN BASES
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2019, Volume 21, Issue 3, pp. 988 - 1008
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 09/2012, Volume 116, Issue 36, pp. 9033 - 9057
High-accuracy ab initio thermochemistry is presented for 219 small molecules relevant in combustion chemistry, including many radical, biradical, and triplet... 
PROPARGYL RADICALS | THERMODYNAMIC PROPERTIES | ENERGY | AB-INITIO | ROTATION BARRIERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | PROPERTIES ENTHALPY | C4H5 ISOMERS | G3MP2B3 CALCULATIONS | HEAT-CAPACITY | Measurement | Chemical reaction, Rate of | Analysis | Surface energy | Specific heat | Uncertainty | Databases | Thermochemistry | Electronics | Tables | Entropy | Combustion
Journal Article
The Journal of Chemical Thermodynamics, ISSN 0021-9614, 01/2015, Volume 80, pp. 59 - 64
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 04/2011, Volume 13, Issue 14, pp. 6670 - 6688
A thorough energy benchmark study of various density functionals (DFs) is carried out with the new GMTKN30 database for general main group thermochemistry,... 
CONSTRAINT SATISFACTION | AUXILIARY BASIS-SETS | HARTREE-FOCK MODEL | PLESSET PERTURBATION-THEORY | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GRADIENT APPROXIMATION | ADJUSTABLE-PARAMETERS | DER-WAALS FORCES | INTERMOLECULAR INTERACTIONS | POTENTIAL-ENERGY FUNCTIONS
Journal Article