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- W1998303721 abstract "Gas-phase ΔH0f298 of CHCCl, CClCCl, CHC•, and CClC• are computed by QCISD(T)/6-31+G(d′), CBS-Q, CCSD(T)/6-311++G(3df,2p), and G3 methods based on B3LYP/6-311+G(d,p) and MP2(Full)/6-311+G(2d,2p) geometries, CBS-APNO is also used for CHC•. B3LYP and MP2(Full) structures result in similar energies for C2H2, C2HCl and C2Cl2. ΔH0f298 of C2H• from B3LYP geometry is close to CBS-APNO but 2 kcal/mol below MP2(Full); the CBS-APNO result is recommended. MP2(Full) structure results in lower energies for C2Cl•. MP2(FC) geometries give results within 0.05 kcal/mol of MP2(Full). Recommended ΔH0f298 are 54.54±0.17, 53.80(+2/−5), 53.89±4.78, 135.89±1.81, 135.66±6.24kcal/mol for C2H2, C2HCl, C2Cl2, C2H•, C2Cl•, respectively. S0298 and Cp0(T) are calculated." @default.
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- W1998303721 date "2002-08-01" @default.
- W1998303721 modified "2023-09-27" @default.
- W1998303721 title "Thermodynamic properties of chloroacetylene, dichloroacetylene, ethynyl radical, and chloroethynyl radical" @default.
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- W1998303721 doi "https://doi.org/10.1016/s0009-2614(02)01037-0" @default.
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