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- W2009702951 abstract "Abstract A detailed theoretical survey of the potential energy surface (PES) for the CH 2 CO + O( 3 P) reaction is carried out at the QCISD(T)/6‐311+G(3 df ,2 p )//B3LYP/6‐311+G( d,p ) level. The geometries, vibrational frequencies, and energies of all stationary points involved in the reaction are calculated at the B3LYP/6‐311+G( d,p ) level. More accurate energy information is provided by single‐point calculations at the QCISD(T)/6‐311+G(3 df ,2 p ) level. Relationships of the reactants, transition states, intermediates, and products are confirmed by the intrinsic reaction coordinate (IRC) calculations. The results suggest that P1(CH 2 +CO 2 ) is the most important product. This study presents highlights of the mechanism of the title reaction. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005" @default.
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- W2009702951 date "2005-01-01" @default.
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- W2009702951 title "DFT investigation of the mechanism of CH2CO + O(3P) reaction" @default.
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- W2009702951 doi "https://doi.org/10.1002/qua.20725" @default.
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