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Keywords: dissociation energies
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Journal Articles
Publisher: ASME
Article Type: Research Papers
J. Energy Resour. Technol. March 2011, 133(1): 011201.
Published Online: March 29, 2011
...), was estimated. For the electronic calculations, the density functional theory at the B3LYP/6-311G(d,p) level and the complete basis set (CBS-QB3) were applied. Bond dissociation energies for C-14 and C-7 esters were evaluated and compared with those of methyl butanoate, C 5 H 10 O 2 . Using the KHIMERA program...
