Quantitative quantum chemistry
We review the current status of quantum chemistry as a predictive tool of chemistry and
molecular physics, capable of providing highly accurate, quantitative data about molecular …
molecular physics, capable of providing highly accurate, quantitative data about molecular …
Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets
The explicitly-correlated coupled-cluster method CCSD (T)(R12) is extended to include F12
geminal basis functions that decay exponentially with the interelectronic distance and …
geminal basis functions that decay exponentially with the interelectronic distance and …
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16 …
A series of correlation consistent basis sets have been developed for the post-d group 16–
18 elements in conjunction with small-core relativistic pseudopotentials of the energy …
18 elements in conjunction with small-core relativistic pseudopotentials of the energy …
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
The current state of the art in wavefunction-based electronic structure methods is illustrated
via discussions of the most important effects incorporated into a selection of high-accuracy …
via discussions of the most important effects incorporated into a selection of high-accuracy …
Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) …
Sequences of basis sets that systematically converge towards the complete basis set (CBS)
limit have been developed for the coinage metals (Cu, Ag, Au) and group 12 elements (Zn …
limit have been developed for the coinage metals (Cu, Ag, Au) and group 12 elements (Zn …
On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions
A coupled cluster composite approach has been used to accurately determine the
spectroscopic constants, bond dissociation energies, and heats of formation for the X12Π3/2 …
spectroscopic constants, bond dissociation energies, and heats of formation for the X12Π3/2 …
W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
In an attempt to improve on our earlier W3 theory [AD Boese et al, J. Chem. Phys. 120, 4129
(2004)] we consider such refinements as more accurate estimates for the contribution of …
(2004)] we consider such refinements as more accurate estimates for the contribution of …
Acidity of strong acids in water and dimethyl sulfoxide
A Trummal, L Lip**, I Kaljurand… - The Journal of …, 2016 - ACS Publications
Careful analysis and comparison of the available acidity data of HCl, HBr, HI, HClO4, and
CF3SO3H in water, dimethyl sulfoxide (DMSO), and gas-phase has been carried out. The …
CF3SO3H in water, dimethyl sulfoxide (DMSO), and gas-phase has been carried out. The …
W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range
We are proposing a new computational thermochemistry protocol denoted W3 theory, as a
successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys …
successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys …
On the effectiveness of CCSD (T) complete basis set extrapolations for atomization energies
The leading cause of error in standard coupled cluster theory calculations of thermodynamic
properties such as atomization energies and heats of formation originates with the truncation …
properties such as atomization energies and heats of formation originates with the truncation …