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... detailed thermodynamic calculation are performed at CCSD(T)//BH and HLYP/6-311++G(d, p) and BH and HLYP/6-311++G(d, p) levels for titled reaction and obtained reaction enthalpies ( Δ r H 0 ) and Gibbs free energies (Δ G 0 ) 298 r 298 associated with reaction channels (1-4) are listed in Table 1. Free energy values show that four reaction channels are Table 1: Thermochemical data (in kcal mol -1) for reaction channels (R1-R4) calculated at CCSD(T) and BH and HLYP (within parentheses) levels of theory. ...Context 2
... detailed thermodynamic calculation are performed at CCSD(T)//BH and HLYP/6-311++G(d, p) and BH and HLYP/6-311++G(d, p) levels for titled reaction and obtained reaction enthalpies ( Δ r H 0 ) and Gibbs free energies (Δ G 0 ) 298 r 298 associated with reaction channels (1-4) are listed in Table 1. Free energy values show that four reaction channels are Table 1: Thermochemical data (in kcal mol -1) for reaction channels (R1-R4) calculated at CCSD(T) and BH and HLYP (within parentheses) levels of theory. All values are. ...Context 3
... values are. Table 1 for reaction channels (R1-R4) reveal that each reaction channels are exothermic in nature and thermodynamic facile. The data given in Table 1 suggest that product of reaction R2 is thermodynamically more stable than other reaction channels at 298 K. Thus the hydrogen abstraction for reaction channel R2 may be thermodynamically more favorable than other reaction channels. ...Context 4
... 1 for reaction channels (R1-R4) reveal that each reaction channels are exothermic in nature and thermodynamic facile. The data given in Table 1 suggest that product of reaction R2 is thermodynamically more stable than other reaction channels at 298 K. Thus the hydrogen abstraction for reaction channel R2 may be thermodynamically more favorable than other reaction channels. There are four potential hydrogen abstraction sites of 3H2B, namely the -CH3C(O), -CH(attached to hydroxyl group), -OH and -CH3 group. ...Context 5
... Δ f H°298 for 3H2B calculated from CCSD(T) and BH and HLYP results are -96.23 and -93.23 kcal mol -1 , respectively. The Δ f H°298 values for radicals generated by hydrogen abstraction (P1, P2, P3 and P4) can also be easily calculated from the reported Δ r H°298 values for reactions R1-R4 in Table 1 ...