thermocalc β A poor man's approach to co
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Arnim Hellweg; Michael Diedenhofen; Uwe Huniar
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Article
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2012
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John Wiley and Sons
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English
β 135 KB
## 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 secondβorder perturbation theory to ensure that data sets of medium sized to l