Abstract
An exhaustive ab initio convergence study, using coupled cluster methods and basis sets of up to [7s6p5d4f3g2h/5s4p3d2f1g] quality, of the total atomization energy of HCN(g), both directly and via the isogyric reaction 2 HCN → C 2H 2 + N 2, leads to a best estimate of Σ D 0=303.08±0.25 kcal/mol, in between thermochemical and spectroscopic experimental values. The best estimate for Δ f 0 = 31.04±0.25 kcal/mol, or 129.9±1 kJ/mol.
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