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0345444813
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Hexaazabenzene is predicted (author's observation) to be a transition state for the indicated process at the AMI level.
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35
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0345444812
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note
-
At the MP2/6-31G* level hexaazabenzene is a hilltop with two imaginary frequencies: Ref. [4].
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36
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0028765752
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Most of the substituted oxirenes studied computationally are transition states for ring opening: J.E. Fowler, J.M. Galbraith, G. Vacek, H.F. Schaefer, J. Am. Chem. Soc., 116 (1994) 9311. Oxirene itself is predicted to be a relative minimum or a transition state depending on the computational level: G. Vacek, J.M. Galbraith, Y. Yamaguchi, H.F. Schaefer, J. Phys. Chem. 98 (1994) 8660.
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0345444809
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note
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2): author's observation.
-
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46
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0345013682
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note
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It has been suggested that PM3 is better than AMI for calculating heats of formation of small, nitrogen-rich rings: [2-8].
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47
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Energy errors can be particularly pronounced for correlated single-point calculations on Hartree-Fock geometries: R.F. Frey, J. Coffin, S.Q. Newton, M. Ramek, V. K. W. Cheng, F. A. Momany, L. Schäfer, J. Am. Chem. Soc., 114 (1992) 369, also see J. Espinosa-Garcia and J. C. Corchado, J. Phys. Chem. 99 (1995) 8613.
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0001520655
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Energy errors can be particularly pronounced for correlated single-point calculations on Hartree-Fock geometries: R.F. Frey, J. Coffin, S.Q. Newton, M. Ramek, V. K. W. Cheng, F. A. Momany, L. Schäfer, J. Am. Chem. Soc., 114 (1992) 369, also see J. Espinosa-Garcia and J. C. Corchado, J. Phys. Chem. 99 (1995) 8613.
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0344582696
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note
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-1 as the "normal" N-O stretching frequency, then the values calculated for these species suggest abnormally weak N-O bonds.
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