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E-JCPSA6-127-016729 for the supporting information. (The CCSD/cc-pVDZ optimized geometrical coordinates for the species in Fig. are listed in Table S1. The MP26-311G (d,p) calculated vibrational frequencies for each species are listed in Table S2. Figure S1 shows the comparison of the calculated geometries with the experimental data. Figure S2 shows the MP26-31+G (d) calculated intermolecular interaction energy between the propionylperoxy radical and the helium bath gas. Note S1 gives the detailed formulas for the multichannel RRKM theory calculation in Sec.) This document can be reached through a direct link in the online article's HTML reference section or via the EPAPS homepage
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See EPAPS Document No. E-JCPSA6-127-016729 for the supporting information. (The CCSD/cc-pVDZ optimized geometrical coordinates for the species in Fig. are listed in Table S1. The MP26-311G (d,p) calculated vibrational frequencies for each species are listed in Table S2. Figure S1 shows the comparison of the calculated geometries with the experimental data. Figure S2 shows the MP26-31+G (d) calculated intermolecular interaction energy between the propionylperoxy radical and the helium bath gas. Note S1 gives the detailed formulas for the multichannel RRKM theory calculation in Sec..) This document can be reached through a direct link in the online article's HTML reference section or (http://www.aip.org/pubservs/epaps.html).
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0022-3654
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The heats of formation (Δ Hf, kcalmol), H O2, 3.2±0.5; OH, 8.9; CO, -26.4; C O2, -94.1; Β -propiolactone, -67.6; C2 H5 O, 0±2; and C2 H5 O2, -6.6±2.4, are taken from the NIST Thermodynamics Tables, C2 H5 CO, -7.6±1 is taken from J. P. Kercher, E. A. Fogleman, H. Koizumi, B. Sztaray, and T. Baer, J. Phys. Chem. 0022-3654 109, 939 (2005); C H3 CHCO, -16±1 taken from H. K. Ervasti, P. C. Burgers, and P. J. A. Ruttink, Eur. J. Mass Spectrom. 10, 791 (2004).
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The heats of formation (Δ Hf, kcalmol), H O2, 3.2±0.5; OH, 8.9; CO, -26.4; C O2, -94.1; Β -propiolactone, -67.6; C2 H5 O, 0±2; and C2 H5 O2, -6.6±2.4, are taken from the NIST Thermodynamics Tables, C2 H5 CO, -7.6±1 is taken from J. P. Kercher, E. A. Fogleman, H. Koizumi, B. Sztaray, and T. Baer, J. Phys. Chem. 0022-3654 109, 939 (2005); C H3 CHCO, -16±1 taken from H. K. Ervasti, P. C. Burgers, and P. J. A. Ruttink, Eur. J. Mass Spectrom. 10, 791 (2004).
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