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Computational thermochemistry of glycolaldehyde

✍ Scribed by Erdi A. Bleda; Ilhan Yavuz; Zikri Altun; Carl Trindle

Book ID
112185743
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
910 KB
Volume
113
Category
Article
ISSN
0020-7608

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## Abstract We present __thermocalc__, a Perl module to perform the automated calculation of atomization energies and heats of formation for lists of molecules. The methods used are based on density functional theory and second‐order perturbation theory to ensure that data sets of medium sized to l