4 For this problem you are to compare different methods for hydrogenation

4 for this problem you are to compare different

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molecule 2. 4. For this problem you are to compare different methods for hydrogenation reactions. Calculate the reaction energies for the following reactions using these 3 methods: PM3, HF, B3LYP. Use the “Routine” basis set. Compare your reaction energies with experiment. What percentage error do you get for each method? Reaction Experimental Reaction Energy (kcal/mol) HCCH + 3H 2 à 2CH4 -105 HCN + 3H 2 à CH 4 + NH 3 -76 PN + 3H 2 à NH 3 + PH 3 -45 PP + 3H2 à 2 PH3 -44 5. Calculate the isomerization energies for the following compounds using these 3 methods: PM3, HF, B3LYP. Use the “Routine” basis set. Compare your isomerization energies with experiment. What percentage error do you get for each method? Recall that the isomerization energy is the energy to convert one isomer to another isomer, and determines which isomer is more stable.
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Isomers Experimental Isomerization Energy (kcal/mol) CHN: hydrogen cyanide, hydrogen isocyanide 14.5 CH 3 NO: formamide, nitrosomethane 62.4 CH 3 H 6 O: acetone, oxetane 30.8 C 2 H 5 NO 2 : glycine, nitroethane 69.7
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  • Summer '20
  • Chemistry, Molecule, Computational chemistry

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