4.6 Article

Active Thermochemical Tables: Enthalpies of Formation of Bromo- and Iodo-Methanes, Ethenes and Ethynes

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Sub 20 cm-1 computational prediction of the CH bond energy - a case of systematic error in computational thermochemistry

James H. Thorpe et al.

Summary: The bond dissociation energy of methylidyne (CH) was studied using improved computational methods. The results were compared to existing benchmarks and discrepancies were found, leading to the discovery and correction of systematic errors in previous calculations. The refined estimates for the bond dissociation energy were added to the thermochemical network.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023)

Article Chemistry, Physical

Elaborated thermochemical treatment of HF, CO, N2, and H2O: Insight into HEAT and its extensions

James H. Thorpe et al.

Summary: This study establishes empirical, highly accurate non-relativistic electronic total atomization energies and analyzes the performance of high-level ab initio quantum chemical calculations and the HEAT family of theoretical methods. The results show that the HEAT-345(Q) method benefits from fortuitous error cancellation and lays the foundation for extended HEAT variants with substantial improvements in accuracy.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Bond Dissociation Energies in Heavy Element Chalcogen and Halogen Small Molecules

Monica Vasiliu et al.

Summary: Thermodynamic properties of chalcogens and halogens hydrides and dimers were predicted using a composite-correlated molecular orbital theory approach. The results showed that At-2 has a small bond dissociation energy and H2Po is unstable to dehydrogenation. HAt was predicted to be a stronger acid than H2SO4 in the gas phase.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

Article Chemistry, Physical

Active Thermochemical Tables: the thermophysical and thermochemical properties of methyl, CH3, and methylene, CH2, corrected for nonrigid rotor and anharmonic oscillator effects

Branko Ruscic et al.

Summary: The thermophysical properties of methyl and methylene radicals were calculated using the NRRAO and RRHO methods, showing significant differences between the results. These differences have important implications for combustion and chemical modeling.

MOLECULAR PHYSICS (2021)

Article Chemistry, Physical

G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon

Bun Chan et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Chemistry, Physical

Ab lnitio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species

Stephen J. Klippenstein et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

Article Chemistry, Physical

Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo

Lawrence B. Harding et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

Article Chemistry, Physical

Thermal Decomposition of Potential Ester Biofuels. Part I: Methyl Acetate and Methyl Butanoate

Jessica P. Porterfield et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

Article Astronomy & Astrophysics

Critically Evaluated Spectral Data for Neutral Carbon (C I)

K. Haris et al.

ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES (2017)

Article Chemistry, Physical

Enthalpy of Formation of N2H4 (Hydrazine) Revisited

David Feller et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

Article Chemistry, Physical

Composite thermochemistry of gas phase U(VI)-containing molecules

David H. Bross et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Explicitly correlated composite thermochemistry of transition metal species

David H. Bross et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Active Thermochemical Tables: Water and Water Dimer

Branko Ruscic

JOURNAL OF PHYSICAL CHEMISTRY A (2013)

Article Chemistry, Physical

Correlation consistent, Douglas-Kroll-Hess relativistic basis sets for the 5p and 6p elements

David H. Bross et al.

THEORETICAL CHEMISTRY ACCOUNTS (2013)

Article Chemistry, Physical

Improved accuracy benchmarks of small molecules using correlation consistent basis sets

David Feller et al.

THEORETICAL CHEMISTRY ACCOUNTS (2013)

Article Chemistry, Multidisciplinary

Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC

Young Choon Park et al.

BULLETIN OF THE KOREAN CHEMICAL SOCIETY (2012)

Article Chemistry, Physical

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

Kirk A. Peterson et al.

THEORETICAL CHEMISTRY ACCOUNTS (2012)

Article Chemistry, Physical

Simplified CCSD(T)-F12 methods: Theory and benchmarks

Gerald Knizia et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Optimized auxiliary basis sets for explicitly correlated methods

Kazim E. Yousaf et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

High-accuracy extrapolated ab initio thermochemistry.: III.: Additional improvements and overview

Michael E. Harding et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar

Kirk A. Peterson et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

TPEPICO spectroscopy of vinyl chloride and vinyl iodide:: Neutral and ionic heats of formation and bond energies

Nicholas S. Shuman et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Article Chemistry, Multidisciplinary

Hartree-Fock exchange fitting basis sets for H to Rn

Florian Weigend

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Chemistry, Physical

A simple and efficient CCSD(T)-F12 approximation

Thomas B. Adler et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

General orbital invariant MP2-F12 theory

Hans-Joachim Werner et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Gaussian-4 theory

Larry A. Curtiss et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Review Chemistry, Physical

Chemically accurate thermochemistry of cadmium: An ab initio study of Cd+XY (X = H, O, Cl, Br; Y=Cl, Br)

Benjamin C. Shepler et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Article Chemistry, Physical

W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions

Amir Karton et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Active thermochemical tables: Accurate enthalpy of formation of hydroperoxyl radical, HO2

B Ruscic et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Review Chemistry, Multidisciplinary

Handbook of basic atomic spectroscopic data

JE Sansonetti et al.

JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA (2005)

Article Chemistry, Physical

Approximate treatment of higher excitations in coupled-cluster theory -: art. no. 214105

M Kállay et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies

LA Curtiss et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

A computational study of the thermochemistry of bromine- and iodine-containing methanes and methyl radicals

P Marshall et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Article Chemistry, Physical

Estimating the Hartree-Fock limit from finite basis set calculations

F Jensen

THEORETICAL CHEMISTRY ACCOUNTS (2005)

Article Chemistry, Physical

Anharmonic vibrational properties by a fully automated second-order perturbative approach

V Barone

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Thermodynamic properties of C1 and C2 bromo compounds and radicals.: A relativistic ab initio study

M Oren et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Chemistry, Physical

Improving on the resolution of the identity in linear R12 ab initio theories

EF Valeev

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

Exact decoupling of the Dirac Hamiltonian. I. General theory

M Reiher et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Review Chemistry, Physical

Introduction to active thermochemical tables: Several key enthalpies of formation revisited

B Ruscic et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Chemistry, Physical

A high-resolution pulsed field ionization-photoelectron-photoion coincidence study of vinyl bromide

XM Qian et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Initiation of explicitly correlated Slater-type geminal theory

S Ten-No

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

Performance of coupled cluster theory in thermochemical calculations of small halogenated compounds

D Feller et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Heats of formation of CBr, CHBr, and CBr2 from ab initio quantum chemistry

DA Dixon et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2002)

Article Chemistry, Physical

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations

F Weigend et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Chemistry, Physical

Formulation and implementation of the relativistic Fock-space coupled cluster method for molecules

L Visscher et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

VUV photoionization of (CH3I)n (n=1-4) molecules

J Chen et al.

CHEMICAL PHYSICS LETTERS (2001)

Article Chemistry, Physical

Extension of gaussian-3 theory to molecules containing third-row atoms K, Ca, Ga-Kr

LA Curtiss et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree-Fock basis sets

LA Curtiss et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

A complete basis set model chemistry. VII. Use of the minimum population localization method

JA Montgomery et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

Correction Chemistry, Physical

Coupled cluster theory for high spin, open shell reference wave functions (vol 99, pg 5219, 1993)

PJ Knowles et al.

JOURNAL OF CHEMICAL PHYSICS (2000)