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Mp2 6 31 - PowerPoint PPT Presentation

B3LYP OPT

B3LYP OPT. CCSD(T)/aptz//B3LYP/6-31+G(d,p) unit: kcal/mol. TS 2. 40.5 [44.4]. TS 1. 28.6 [28.8]. 0. -4.4 [-6.3]. CH 2 O+NH 3. -12 .6 [-13.8]. CH 2 NH+H 2 O. Int 1. 40.5. TS 2. TS 2. 28.6. 25.2. 28.6. TS 1. TS 1. 22.5. 14.1. 21.1. 11.8. 11.7. 8.7. 3.8. 0.

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B3LYP OPT