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|Title: ||Benchmark ab initio calculations of the total atomization energies of the first-row hydrides AHn (A = Li---F)|
|Authors: ||MARTIN, Jan|
|Issue Date: ||1997|
|Publisher: ||Elsevier Science B.V.|
|Citation: ||Chemical physics letters, 273(1-2). p. 98-106|
|Abstract: ||Ab initio basis-set-limit total atomization energies ΣD0 have been calculated for the first-row hydrides and hydride radicals. Agreement to within about 0.1 kcal/mol with experiment is found for those species where experimental data of this accuracy are available. For the other species, the following new or revised ΣD0 values are proposed: BeH 47.7, BeH2 140.9 BH 81.5, BH2 160.8, BH3 264.6, CH2 179.9, NH 78.4, NH2 170.7, and OH 101.7 kcal/mol. These values are expected to be correct to 0.2 kcal/mol or better.|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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