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Revised Cambridge NCI database

Published in 2014 by Yong Zhang, Henry S. Rzepa, James J. P. Stewart, Peter Murray-Rust, Matthew J. Harvey ORCID, Nicholas Mason, Andrew McLean, Imperial College High Performance Computing Service
This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

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Abstract

Other ; This is a reprocessed version of the library described in 'A global resource for computational chemistry' P Murray-Rust et al (2004) and found in the Cambridge Repository (www.repository.cam.ac.uk/handle/1810/724). Each record contains a copy of the original Cambridge entry's CML files (NCI.xml and PM5.xml) and a new PM7 structure (PM7.xml) along with the input and output files of the MOPAC run used to compute it. Entries for which InChIs of the original NCI structure and the PM7 optimisation did not match have been dropped from the collection.