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- W2092669319 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." @default.
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- W2092669319 date "1997-05-22" @default.
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- W2092669319 title "Benchmark quality total atomization energies of small polyatomic molecules" @default.
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- W2092669319 doi "https://doi.org/10.1063/1.473918" @default.
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