Related references
Note: Only part of the references are listed.Sub 20 cm-1 computational prediction of the CH bond energy - a case of systematic error in computational thermochemistry
James H. Thorpe et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023)
Elaborated thermochemical treatment of HF, CO, N2, and H2O: Insight into HEAT and its extensions
James H. Thorpe et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Bond Dissociation Energies in Heavy Element Chalcogen and Halogen Small Molecules
Monica Vasiliu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2021)
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.
MOLECULAR PHYSICS (2021)
Enthalpy of Formation of C2H2O4 (Oxalic Acid) from High-Level Calculations and the Active Thermochemical Tables Approach
David Feller et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
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)
An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families
Bradley K. Welch et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
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)
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)
Thermal Decomposition of Potential Ester Biofuels. Part I: Methyl Acetate and Methyl Butanoate
Jessica P. Porterfield et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
A vacuum ultraviolet laser pulsed field ionization-photoion study of methane (CH4): determination of the appearance energy of methylium from methane with unprecedented precision and the resulting impact on the bond dissociation energies of CH4 and CH4+
Yih-Chung Chang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Critically Evaluated Spectral Data for Neutral Carbon (C I)
K. Haris et al.
ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES (2017)
Enthalpy of Formation of N2H4 (Hydrazine) Revisited
David Feller et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry
Branko Ruscic
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Spectroscopy and heats of formation of CXI (X = Br, Cl, F) iodocarbenes: quantum chemical characterisation of the (X)over-tilde(1A′), (a)over-tilde(3A) and (A)over-tilde(1A) states
George B. Bacskay
MOLECULAR PHYSICS (2015)
Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: halogen oxidants stabilized by electron correlation
Daniela Trogolo et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables
Branko Ruscic
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2014)
Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d main group elements Ga-Rn
J. Grant Hill et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Composite thermochemistry of gas phase U(VI)-containing molecules
David H. Bross et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Quantum chemical characterization of the (X)over-tilde(1A1), (a)over-tilde(3B1), (A)over-tilde(1B1) and (B)over-tilde(21A1) states of diiodomethylene and the enthalpies of formation of diiodomethylene, iodomethylene and iodomethylidyne
George B. Bacskay
THEORETICAL CHEMISTRY ACCOUNTS (2014)
An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies
David Feller et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Explicitly correlated composite thermochemistry of transition metal species
David H. Bross et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Active Thermochemical Tables: Water and Water Dimer
Branko Ruscic
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Correlation consistent, Douglas-Kroll-Hess relativistic basis sets for the 5p and 6p elements
David H. Bross et al.
THEORETICAL CHEMISTRY ACCOUNTS (2013)
Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values
Branko Ruscic et al.
THEORETICAL CHEMISTRY ACCOUNTS (2013)
Improved accuracy benchmarks of small molecules using correlation consistent basis sets
David Feller et al.
THEORETICAL CHEMISTRY ACCOUNTS (2013)
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)
Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies
David Feller et al.
MOLECULAR PHYSICS (2012)
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
Kirk A. Peterson et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
Molecular core-valence correlation effects involving the post-d elements Ga-Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets
Kirk A. Peterson et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Quantum Chemical Characterization of the (X)over-tilde(IA′), (a)over-tilde(3A) and (A)over-tilde(1A) States of CHBr and CHI and Computed Heats of Formation for CHI and CI
George B. Bacskay
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Heats of Formation of C6H5•, C6H5+, and C6H5NO by Threshold Photoelectron Photoion Coincidence and Active Thermochemical Tables Analysis
William R. Stevens et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg
J. Grant Hill et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets
J. Grant Hill et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Simplified CCSD(T)-F12 methods: Theory and benchmarks
Gerald Knizia et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
On the ionization and dissociative photoionization of iodomethane: a definitive experimental enthalpy of formation of CH3I
Andras Bodi et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree-Fock case
Mihaly Kallay et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Optimized auxiliary basis sets for explicitly correlated methods
Kazim E. Yousaf et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
High-accuracy extrapolated ab initio thermochemistry.: III.: Additional improvements and overview
Michael E. Harding et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
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)
A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
David Feller et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
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)
Hartree-Fock exchange fitting basis sets for H to Rn
Florian Weigend
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
A simple and efficient CCSD(T)-F12 approximation
Thomas B. Adler et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
High resolution spectroscopy for the (A)over-tilde 2A1 state of CH3I+ by mass-analyzed threshold ionization/photodissociation
Mina Lee et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
General orbital invariant MP2-F12 theory
Hans-Joachim Werner et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Gaussian-4 theory
Larry A. Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Benchmarking state-of-the-art ab initio thermochemical predictions with accurate pulsed-field ionization photoion-photoelectron measurements
Kai-Chung Lau et al.
ACCOUNTS OF CHEMICAL RESEARCH (2006)
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)
W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
Amir Karton et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A photoelectron photoion coincidence study of the vinyl bromide and tribromoethane ion dissociation dynamics:: Heats of formation of C2H3+, C2H3Br+C2H3Br+, C2H3Br2+, and C2H3Br3
AF Lago et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Active thermochemical tables: Accurate enthalpy of formation of hydroperoxyl radical, HO2
B Ruscic et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Handbook of basic atomic spectroscopic data
JE Sansonetti et al.
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA (2005)
Approximate treatment of higher excitations in coupled-cluster theory -: art. no. 214105
M Kállay et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
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)
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)
Estimating the Hartree-Fock limit from finite basis set calculations
F Jensen
THEORETICAL CHEMISTRY ACCOUNTS (2005)
Dissociative photoionization and thermochemistry of dihalomethane compounds studied by threshold photoelectron photoion coincidence spectroscopy
AF Lago et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Anharmonic vibrational properties by a fully automated second-order perturbative approach
V Barone
JOURNAL OF CHEMICAL PHYSICS (2005)
Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-zeta basis sets for H to Ar and QZVPP basis sets for Li to Kr
C Hattig
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
The extrapolation of one-electron basis sets in electronic structure calculations: How it should work and how it can be made to work
DW Schwenke
JOURNAL OF CHEMICAL PHYSICS (2005)
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)
Improving on the resolution of the identity in linear R12 ab initio theories
EF Valeev
CHEMICAL PHYSICS LETTERS (2004)
Exact decoupling of the Dirac Hamiltonian. I. General theory
M Reiher et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas-Kroll-Hess transformation up to arbitrary order
M Reiher et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures
S Ten-no
JOURNAL OF CHEMICAL PHYSICS (2004)
Introduction to active thermochemical tables: Several key enthalpies of formation revisited
B Ruscic et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
A high-resolution pulsed field ionization-photoelectron-photoion coincidence study of vinyl bromide
XM Qian et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Initiation of explicitly correlated Slater-type geminal theory
S Ten-No
CHEMICAL PHYSICS LETTERS (2004)
Performance of coupled cluster theory in thermochemical calculations of small halogenated compounds
D Feller et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13-15 elements
KA Peterson
JOURNAL OF CHEMICAL PHYSICS (2003)
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements
KA Peterson et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Accurate correlation consistent basis sets for molecular core-valence correlation effects: The second row atoms Al-Ar, and the first row atoms B-Ne revisited
KA Peterson et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Heats of formation of CBr, CHBr, and CBr2 from ab initio quantum chemistry
DA Dixon et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
F Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Formulation and implementation of the relativistic Fock-space coupled cluster method for molecules
L Visscher et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
VUV photoionization of (CH3I)n (n=1-4) molecules
J Chen et al.
CHEMICAL PHYSICS LETTERS (2001)
High-resolution energy-selected study of the reaction CH3X+→CH3+X:: Accurate thermochemistry for the CH3X/CH3X+ (X=Br, I) system
Y Song et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Extension of gaussian-3 theory to molecules containing third-row atoms K, Ca, Ga-Kr
LA Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities
S Parthiban et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
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)
Stabilities, excitation energies, and dissociation reactions of CF2Cl2 and CF2Br2:: Quantum chemical computations of heats of formation of fluorinated methanes, methyls, and carbenes
MR Cameron et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
A Berning et al.
MOLECULAR PHYSICS (2000)
A complete basis set model chemistry. VII. Use of the minimum population localization method
JA Montgomery et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
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)