Open AccessPerformance of the M062X density functional against the ISOL set of benchmark isomerization energies for large organic molecules
Author(s) -
Sierra Rayne,
Sierra Rayne,
Kaya Forest
Publication year - 2010
Publication title -
nature precedings
Language(s) - English
Resource type - Journals
ISSN - 1756-0357
DOI - 10.1038/npre.2010.5183
Subject(s) - isomerization , benchmark (surveying) , organic molecules , density functional theory , set (abstract data type) , molecule , computational chemistry , chemistry , computer science , chemical physics , statistical physics , physics , geology , organic chemistry , geodesy , programming language , catalysis