10.14469/ch/190309Andrew McLean0000-0002-1653-7430Henry S. Rzepa0000-0002-8635-8390James J. P. Stewart0000-0001-6280-8695Peter Murray-Rust0000-0003-3386-3972Matthew J. Harvey0000-0003-1797-3186Nicholas Mason0000-0001-9475-0328Imperial College High Performance Computing ServiceNSC168558Imperial College London2015Imperial College LondonImperial College LondonAndrew McLean0000-0002-1653-7430Henry S. Rzepa0000-0002-8635-8390James J. P. Stewart0000-0001-6280-8695Peter Murray-Rust0000-0003-3386-3972Matthew J. Harvey0000-0003-1797-3186Nicholas Mason0000-0001-9475-03282015-02-232015-02-232015-02-23NSC16855810042/194449https://spectradspace.lib.imperial.ac.uk:8443/metadata/handle/10042/194449/mets.xmlhttps://spectradspace.lib.imperial.ac.uk:8443/metadata/handle/10042/194449/ore.xml10042/31117chemical/x-cmlCreative Commons Public Domain Dedication