latter. Bettinger et al., 1997 (above) calculate the barrier to be 21 kJ mol"^1 (5 kcal mol"^1 ).
The G3MP2 method places the gas phase free energy of allene 283 kJ mol"^1 below that of
cyclopropylidene.- Some examples are (a) Activation enthalpies of cytochrome-P450-mediated hydrogen
abstractions; comparison of PM3, SAM1, and AM1 with a DFT method: Mayeno AN,
Robinson JL, Yang RSH, Reisfeld B (2009) J Chem Inf Model 49:1692; (b) Pyruvate to
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Viloca M, Gonzalez-Lafont A, Lluch JM (2005) J Chem Theory Comput 1:750; (c) Mecha-
nism of tyrosine phosphorylation catalyzed by the insulin receptor tyrosine kinase (PM3):
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- Information supplied by Dr. R. Johnson of the National Institutes of Standards and Techno-
logy, USA (NIST): best fits to about 1100 vibrations of about 70 closed-shell molecules. An
extensive collection of scaling factors is available on the NIST website (http://srdata.nist.
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- AM1, MP2(fc)/6-31G*, and experimental IR spectra were compared by the author for 18 of
the 20 compounds in Fig. 6.2 (suitable IRs were not found for HOCl and CH 3 SH) and for these
10: cyclopentane, cyclopentene, cyclopentanone, pyrrolidine, pyrrole, butanone, diethyl ether,
1-butanol, 2-butanol, and tetrahydrofuran. On the basis of the relative intensities of the bands,
of these 28 compounds only for six, HCN, CH 3 OH, H 2 C¼CH 2 , HOF, cyclopentene and
cyclopentanone were both the AM1 and MP2 spectra similar to the experimental; for the
others the MP2 IRs were closer to experiment - Galabov B, Yamaguchi Y, Remington RB, Schaefer HF (2002) J Phys Chem A 106:819
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442 6 Semiempirical Calculations