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The designation B3LYP5 is chosen to distinguish this variant of the functional (it uses the Vosko-Wilk-Nusair parametrization no. 5) from the variant that uses the VWN parametrization no. 3 (used in, e.g., Q-Chem 2.0 and Gaussian98). B3LYP5 is the only variant in Q-Chem 1.2 and is called B3LYP there.
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ACES II is a program product of the Quantum Theory Project, University of Florida. Authors: J. F. Stanon, J. Gauss, J. D. Watts, M. Nooijen, N. Oliphant, S. A. Perera, P. G. Szalay, W. J. Lauderdale, S. A. Kucharski, S. R. Gwaltney, S. Beck, A. Balková D. E. Bernholdt, K. K. Baeck, P. Rozyczko, H. Sekino, J. Pittner, C. Huber, and R. J. Bartlett. Integral packages included are VMOL (J. Almlöf and P. R. Taylor); VPROPS (P. Taylor) ABACUS; (T. Helgaker, H. J. Aa. Jensen, P. Jøgensen, J. Olsen, and P. R. Taylor).
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TS12 was fully optimized at B3LYP/aug-cc-pVDZ and confirmed as a TS by a frequency calculation.
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