caa a22 4500 465818501 CHVBK 20180323112129.0 cr unu---uuuuu 170327e19901101xx s 000 0 eng 10.1007/BF01374529 doi (NATIONALLICENCE)springer-10.1007/BF01374529 Theoretical thermochemistry of some LiXHn and BeXHn compounds [Elektronische Daten] [Michel Sana, Georges Leroy] Summary: In this theoretical work, we consider the geometrical, electronic and energetic properties of some lithium and beryllium derivatives. The standard heats of formation of these compounds have been calculated at the MP4=SDTQ/6-31+G(2df, p)//MP2=FULL/6-31G(d, p) level. The values obtained at this level of the theory are also compared with the heats of formation deduced from a composite procedure in which it is assumed that some corrections can be treated separately and combined in an additive manner. We find that the values determined with the complete 6-31+G(2df, p) basis set are the more accurate. Springer-Verlag, 1990 LiXHn and BeXHn compounds nationallicence Structures nationallicence Heats of formation nationallicence Sana Michel Laboratoire de Chimie Quantique, Université Catholique de Louvain, Bâtiment Lavoisier, Place Louis Pasteur, 1, Bte 35, B-1348, Louvain-la-Neuve, Belgium aut Leroy Georges Laboratoire de Chimie Quantique, Université Catholique de Louvain, Bâtiment Lavoisier, Place Louis Pasteur, 1, Bte 35, B-1348, Louvain-la-Neuve, Belgium aut Theoretica chimica acta Springer-Verlag 77/6(1990-11-01), 383-394 0040-5744 77:6<383 1990 77 214 https://doi.org/10.1007/BF01374529 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01374529 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Sana Michel Laboratoire de Chimie Quantique, Université Catholique de Louvain, Bâtiment Lavoisier, Place Louis Pasteur, 1, Bte 35, B-1348, Louvain-la-Neuve, Belgium aut NATIONALLICENCE 700 1- Leroy Georges Laboratoire de Chimie Quantique, Université Catholique de Louvain, Bâtiment Lavoisier, Place Louis Pasteur, 1, Bte 35, B-1348, Louvain-la-Neuve, Belgium aut NATIONALLICENCE 773 0- Theoretica chimica acta Springer-Verlag 77/6(1990-11-01), 383-394 0040-5744 77:6<383 1990 77 214 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer