CH3 plus FCl - CH3F plus Cl TS
48 CH3 plus FCl - CH3F plus Cl TS
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Geometry predicted using PM7
ΔHf: 7.4 kcal/mol, REF: Yan Zhao, Núria González-García, and Donald G. Truhlar, "Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods" J. Phys.
CH3 plus FCl - CH3F plus Cl TS
h=7.43+"CH3 plus FCl" hr=zgt2005
C 0.00000000 0 0.0000000 0 0.0000000 0 0 0 0
Cl 3.45160000 1 0.0000000 0 0.0000000 0 1 0 0
H 1.07606000 1 99.3380220 1 0.0000000 0 1 2 0
H 1.07603000 1 99.3544720 1 119.9651010 1 1 2 3
H 1.07599900 1 99.4518970 1 120.0034450 1 1 2 4
F 1.68480100 1 16.3717720 1 -0.0965200 1 2 3 1