Benchmark quality total atomization energies of small polyatomic molecules

Martin, Jan M.L.; Taylor, Peter R.
May 1997
Journal of Chemical Physics;5/22/1997, Vol. 106 Issue 20, p8620
Academic Journal
Focuses on benchmark quality total atomization energies (TAE) of small polyatomic molecules. Successive coupled-cluster calculations in basis sets; Separate Schwartz-type extrapolations of the self consistent field (SCF) and correlation energies; Mean absolute error; Valence correlation contribution to the (TAE).


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