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

One Molecule, Two Atoms, Three Views, Four Bonds?

(2013) Sason Shaik et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Active Thermochemical Tables: Water and Water Dimer

(2013) Branko Ruscic   JOURNAL OF PHYSICAL CHEMISTRY A

Dissociation of the Fluorine Molecule

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

Line strengths and updated molecular constants for the C2 Swan system

(2013) James S.A. Brooke et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Improved accuracy benchmarks of small molecules using correlation consistent basis sets

(2013) David Feller et al.   THEORETICAL CHEMISTRY ACCOUNTS

Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers

(2012) Dóra Barna et al.   Journal of Chemical Theory and Computation

Shedding light on a dark state: The energetically lowest quintet state of C2

(2011) P. Bornhauser 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

Quantum chemical study and experimental observation of a new band system of C2, e Π3g−c Σ3u+

(2009) Masakazu Nakajima et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio potential energy curve of F2. IV. Transition from the covalent to the van der Waals region: Competition between multipolar and correlation forces

(2009) Laimutis Bytautas et al.   JOURNAL OF CHEMICAL PHYSICS

Determination of the ionization and dissociation energies of the hydrogen molecule

(2009) Jinjun Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Determination of the Dissociation Energy of Molecular Hydrogen

(2009) Konrad Piszczatowski et al.   Journal of Chemical Theory and Computation

Atomization energies of the carbon clusters C n (n = 2−10) revisited by means of W4 theory as well as density functional, Gn, and CBS methods

(2009) Amir Karton et al.   MOLECULAR PHYSICS

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

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

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

CODATA recommended values of the fundamental physical constants: 2006

(2008) Peter J. Mohr et al.   JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA

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