Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables

Active Thermochemical Tables: Water and Water Dimer

(2013) Branko Ruscic   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2013) Branko Ruscic et al.   THEORETICAL CHEMISTRY ACCOUNTS

Improved accuracy benchmarks of small molecules using correlation consistent basis sets

(2013) David Feller et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

Accurate ab initio computation of thermochemical data for C3Hx species

(2008) Jorge Aguilera-Iparraguirre et al.   CHEMICAL PHYSICS

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

(2008) Wim Klopper et al.   CHEMICAL PHYSICS

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

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