Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies

Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory

(2012) Robin Haunschild et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

(2012) Kirk A. Peterson et al.   THEORETICAL CHEMISTRY ACCOUNTS

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

(2011) Amir Karton et al.   CHEMICAL PHYSICS LETTERS

On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies

(2011) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamic Properties of Arsenic Compounds and the Heat of Formation of the As Atom from High Level Electronic Structure Calculations

(2011) David Feller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Coupled Cluster Determination of the Heats of Formation of C2H2F2, C2F2, and C2F4

(2011) David Feller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bond Energies in Models of the Schrock Metathesis Catalyst

(2011) Monica Vasiliu et al.   Journal of Physical Chemistry C

Prediction of Reliable Metal−PH3Bond Energies for Ni, Pd, and Pt in the 0 and +2 Oxidation States

(2010) Raluca Craciun et al.   INORGANIC CHEMISTRY

Third Row Transition Metal Hexafluorides, Extraordinary Oxidizers, and Lewis Acids: Electron Affinities, Fluoride Affinities, and Heats of Formation of WF6, ReF6, OsF6, IrF6, PtF6, and AuF6†

(2010) Raluca Craciun et al.   INORGANIC CHEMISTRY

Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons

(2010) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Electron Affinities, Fluoride Affinities, and Heats of Formation of the Second Row Transition Metal Hexafluorides: MF6(M = Mo, Tc, Ru, Rh, Pd, Ag)

(2010) Raluca Craciun et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Heats of Formation of XeF3+, XeF3−, XeF5+, XeF7+, XeF7−, and XeF8from High Level Electronic Structure Calculations

(2009) Daniel J. Grant et al.   INORGANIC CHEMISTRY

Toward large scale vibrational configuration interaction calculations

(2009) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

(2009) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

High level coupled cluster determination of the structure, frequencies, and heat of formation of water

(2009) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

(2009) Guntram Rauhut et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Energy-Consistent Pseudopotentials for the 5d Elements—Benchmark Calculations for Oxides, Nitrides, and Pt2†

(2009) Benjamin Spohn et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Thermochemistry for Transition Metal Oxide Clusters

(2009) Shenggang Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Refined Theoretical Estimates of the Atomization Energies and Molecular Structures of Selected Small Oxygen Fluorides

(2009) David Feller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Towards the intrinsic error of the correlation consistent Composite Approach (ccCA)

(2009) Nathan J. DeYonker et al.   MOLECULAR PHYSICS

Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory

(2008) Wim Klopper et al.   CHEMICAL PHYSICS

Structure and Heats of Formation of Iodine Fluorides and the Respective Closed-Shell Ions from CCSD(T) Electronic Structure Calculations and Reliable Prediction of the Steric Activity of the Free-Valence Electron Pair in ClF6−, BrF6−, and IF6−

(2008) David A. Dixon et al.   INORGANIC CHEMISTRY

Energy-consistent relativistic pseudopotentials for the 4d elements: Atomic and molecular applications

(2008) Detlev Figgen et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized auxiliary basis sets for explicitly correlated methods

(2008) Kazim E. Yousaf et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Michael E. Harding et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures

(2008) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Structures for 90°-Twisteds-trans-1,3-Butadiene and Cyclooctatetraene:  The Naked sp2−sp2Bond

(2008) David Feller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A