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Reaction databases

A facility is provided to store and interrogate sets of molecules, together with information about how they are to be combined in balanced chemical equations. This database can be generated manually, or partially by running appropriate MOLPROcalculations. Analysis of the database can give a summary of the energy changes associated with each described reaction, and two or more similar databases can be compared reaction by reaction, to give a statistical analysis of the differences between them. Several common databases are included.



molpro@molpro.net 2017-09-24