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hr ("High Resolution") is a small command-line utility to calculate possible elemental compositions for a given mass. It allows to run calculations interactively, in batch mode, via the command line, or (using a webserver) via a web interface.
A software package for fullerenes and their functionalized derivatives
...The CSIOpt program predicts the most stable isomers of charged fullerenes and endohedral metallofullerenes.
The XSIOpt program predicts the most stable addition patterns for a given endohedral fullerene C2nX2m.
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