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Pragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies
Robert W. Molt Jr., Alexandre Bazanté, Thomas Watson Jr.…Volume:
19
Language:
english
DOI:
10.1007/s00894-012-1663-1
Date:
July, 2013
File:
PDF, 126 KB
english, 2013