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|Title: ||The total atomization energy and heat of formation of HCN(g)|
|Authors: ||MARTIN, Jan|
|Issue Date: ||1996|
|Citation: ||Chemical physics letters, 259(5-6). p. 679-682|
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 → C2H2 + N2, leads to a best estimate of Σ D0=303.08±0.25 kcal/mol, in between thermochemical and spectroscopic experimental values. The best estimate for Δf0 = 31.04±0.25 kcal/mol, or 129.9±1 kJ/mol.|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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