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All C - H bond dissociation energies and associated radical heats of formation were taken from Luo, Y.-R. Handbook of Bond Dissociation Energies in Organic Compounds. CRC Press: Boca Raton, FL, 2003.
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(a) All C - H bond dissociation energies and associated radical heats of formation were taken from Luo, Y.-R. Handbook of Bond Dissociation Energies in Organic Compounds. CRC Press: Boca Raton, FL, 2003.
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64849087180
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All heats of formation of the closed molecules were taken from the National Institute of Standards and Technology (NIST) Chemical Kinetics Database on the Web, Standard Reference Database 17, Version 7.0 (Web version, Release 1.2; data were back-corrected to 0 K by use of calculated temperature corrections, obtained from B3-LYP/6-31G(d) geometries and scaled frequencies; further details are provided in the Supporting Information
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(b) All heats of formation of the closed molecules were taken from the National Institute of Standards and Technology (NIST) Chemical Kinetics Database on the Web, Standard Reference Database 17, Version 7.0 (Web version), Release 1.2; http://kinetics.nist.gov/ index.php. All 298 K data were back-corrected to 0 K by use of calculated temperature corrections, obtained from B3-LYP/6-31G(d) geometries and scaled frequencies; further details are provided in the Supporting Information.
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