Benchmark quality total atomization energies of small polyatomic molecules
- 22 May 1997
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 106 (20), 8620-8623
- https://doi.org/10.1063/1.473918
Abstract
Successive coupled-cluster [CCSD(T)] calculations in basis sets of spdf, spdfg, and spdfgh quality, combined with separate Schwartz-type extrapolations A+B/(l+1/2)α of the self-consistent field (SCF) and correlation energies, permit the calculations of molecular total atomization energies (TAEs) with a mean absolute error of as low as 0.12 kcal/mol. For the largest molecule treated, C2H4, we find ∑D0=532.0 kcal/mol, in perfect agreement with experiment. The aug-cc-pV5Z basis set recovers on average about 99% of the valence correlation contribution to the TAE, and essentially the entire SCF contribution.Keywords
This publication has 17 references indexed in Scilit:
- Ab initio total atomization energies of small molecules — towards the basis set limitChemical Physics Letters, 1996
- The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculationsThe Journal of Chemical Physics, 1995
- How large is the effect of 1s correlation on the D e, ωe, and r e of N2?The Journal of Chemical Physics, 1994
- Proton affinities of ammonia, water, and hydrogen fluoride and their anions: a quest for the basis-set limit using the Dunning augmented correlation-consistent basis setsThe Journal of Physical Chemistry, 1993
- Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functionsThe Journal of Chemical Physics, 1992
- Rates of convergence of the partial-wave expansions of atomic correlation energiesThe Journal of Chemical Physics, 1992
- A fifth-order perturbation comparison of electron correlation theoriesChemical Physics Letters, 1989
- r 12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large lTheoretical Chemistry Accounts, 1985
- A full coupled-cluster singles and doubles model: The inclusion of disconnected triplesThe Journal of Chemical Physics, 1982
- JANAF thermochemical tables, 1975 supplementJournal of Physical and Chemical Reference Data, 1975