Improved accuracy benchmarks of small molecules using correlation consistent basis sets

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies

(2013) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks of improved complete basis set extrapolation schemes designed for standard CCSD(T) atomization energies

(2013) David Feller   JOURNAL OF CHEMICAL PHYSICS

Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations?

(2013) Florian Pfeiffer et al.   JOURNAL OF CHEMICAL PHYSICS

Correlation Consistent Gaussian Basis Sets for H, B–Ne with Dirac–Fock AREP Pseudopotentials: Applications in Quantum Monte Carlo Calculations

(2013) Jiawei Xu et al.   Journal of Chemical Theory and Computation

Dissociation of the Fluorine Molecule

(2013) Botond Csontos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The alkaline earth dimer cations (Be2+, Mg2+, Ca2+, Sr2+, and Ba2+). Coupled cluster and full configuration interaction studies†

(2013) Huidong Li et al.   MOLECULAR PHYSICS

Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values

(2013) Branko Ruscic et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

(2012) David Feller et al.   MOLECULAR PHYSICS

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

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

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

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

High-Accuracy Theoretical Thermochemistry of Atmospherically Important Sulfur-Containing Molecules

(2011) Balázs Nagy 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

Performance of W4 theory for spectroscopic constants and electrical properties of small molecules

(2010) Amir Karton et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio potential energy curve of O2. I. Nonrelativistic full configuration interaction valence correlation by the correlation energy extrapolation by intrinsic scaling method

(2010) Laimutis Bytautas et al.   JOURNAL OF CHEMICAL PHYSICS

Heats of Formation of C6H5•, C6H5+, and C6H5NO by Threshold Photoelectron Photoion Coincidence and Active Thermochemical Tables Analysis

(2010) William R. Stevens et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt

(2009) Detlev Figgen et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Photodissociation Imaging of Diatomic Sulfur (S2)†

(2009) Pim W. J. M. Frederix 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

The CCSD(T) complete basis set limit for Ne revisited

(2008) Ericka C. Barnes 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

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

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