484 citations · 750 across the 5 of their papers we have counts for
5 papers
W1 and W2 Theories, and Their Variants: Thermochemistry in the kJ/mol Accuracy Range
Jan M. L. Martin, S. Parthiban
In this 2nd chapter of the book Quantum Mechanical Prediction of Thermochemical Data" (ed. Jerzy Cioslowski, Kluwer, 2001; ISBN 0-7923-7077-5), we review the nonempirical computati…
The heats of formation of the haloacetylenes XCCY [X, Y = H, F, Cl]: basis set limit ab initio results and thermochemical analysis
Srinivasan Parthiban, Jan M. L. Martin, Joel F. Liebman
The heats of formation of haloacetylenes are evaluated using the recent W1 and W2 ab initio computational thermochemistry methods. These calculations involve CCSD and CCSD(T) coupl…
Fully ab initio atomization energy of benzene via W2 theory
S. Parthiban, J. M. L. Martin
The total atomization energy at absolute zero, (TAE) of benzene, CH, was computed fully {\em ab initio} by means of W2h theory as 1306.6 kcal/mol, to be compared with t…
Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities
S. Parthiban, Jan M. L. Martin
The performance of two recent {\em ab initio} computational thermochemistry schemes, W1 and W2 theory [J.M.L. Martin and G. de Oliveira, J. Chem. Phys. 111, 1843 (1999}], is assess…
Benchmark {\em ab initio} energy profiles for the gas-phase S2 reactions Y + CHX CHY + X (X,Y = F,Cl,Br). Validation of hybrid DFT methods
Srinivasan Parthiban, Glênisson de Oliveira, Jan M. L. Martin
The energetics of the gas-phase S2 reactions Y + CHX CHY + X (where X,Y = F, Cl, Br), were studied using (variants on) the recent W1 and W2 {\…